
 CHEMBL2181033

201205  0  0  0  0  0  0  0  0999 V2000
   -0.8458    5.4926    0.5159 C   0  0  0  0  0
   -0.7195    4.7560    1.8529 C   0  0  0  0  0
   -1.5431    5.4888    2.9156 C   0  0  0  0  0
   -1.1735    3.2890    1.6855 C   0  0  0  0  0
   -0.8857    2.4049    2.9169 C   0  0  0  0  0
   -2.1906    1.8935    3.5523 C   0  0  0  0  0
   -2.7073    2.5406    4.4759 O   0  0  0  0  0
   -2.9418    0.8707    3.0873 N   0  0  0  0  0
   -2.9410    0.0136    1.8976 C   0  0  0  0  0
   -2.9990    0.7787    0.5697 C   0  0  0  0  0
   -3.7266   -0.0363   -0.5096 C   0  0  0  0  0
   -3.9980    0.7893   -1.7660 C   0  0  0  0  0
   -4.8083    0.0106   -2.6985 N   0  0  0  0  0
   -6.0814    0.0437   -2.6130 C   0  0  0  0  0
   -6.8872    0.6983   -1.7435 N   0  0  0  0  0
   -6.8379   -0.6581   -3.4851 N   0  0  0  0  0
   -1.8569   -1.0775    1.9473 C   0  0  0  0  0
   -0.7601   -0.9378    1.3962 O   0  0  0  0  0
   -2.0626   -2.2330    2.6523 N   0  0  0  0  0
   -3.2995   -2.8518    3.1713 C   0  0  0  0  0
   -4.0675   -2.0428    4.2269 C   0  0  0  0  0
   -5.0810   -2.8860    4.9730 C   0  0  0  0  0
   -4.7150   -3.5968    6.1221 C   0  0  0  0  0
   -5.6522   -4.3890    6.7888 C   0  0  0  0  0
   -6.9598   -4.4798    6.3126 C   0  0  0  0  0
   -7.3340   -3.7760    5.1714 C   0  0  0  0  0
   -6.4006   -2.9819    4.5054 C   0  0  0  0  0
   -4.1747   -3.2618    1.9703 C   0  0  0  0  0
   -5.0821   -2.5714    1.5144 O   0  0  0  0  0
   -3.7952   -4.4076    1.3272 N   0  0  0  0  0
    0.1538    1.4175    2.6478 N   0  0  0  0  0
    0.9561    1.0101    3.7017 C   0  0  0  0  0
    0.4852    0.7618    4.8094 O   0  0  0  0  0
    2.4903    1.0034    3.4057 C   0  0  0  0  0
    2.9255    2.3619    2.8490 C   0  0  0  0  0
    2.9290    3.2599    4.0909 C   0  0  0  0  0
    3.2680    2.3187    5.2463 C   0  0  0  0  0
    3.2516    0.9839    4.6649 N   0  0  0  0  0
    3.9267   -0.0204    5.3137 C   0  0  0  0  0
    4.1712    0.0521    6.5248 O   0  0  0  0  0
    4.5901   -1.1606    4.5043 C   0  0  0  0  0
    3.6309   -2.2239    3.9667 C   0  0  0  0  0
    4.3448   -3.5518    3.6109 C   0  0  0  0  0
    4.8589   -4.2960    4.8483 C   0  0  0  0  0
    3.3960   -4.4675    2.8342 C   0  0  0  0  0
    5.4080   -0.5423    3.4497 N   0  0  0  0  0
    6.5844    0.1351    3.6518 C   0  0  0  0  0
    6.7393    1.1929    3.0373 O   0  0  0  0  0
    7.6792   -0.4065    4.5953 C   0  0  0  0  0
    7.3530   -0.2363    6.0750 C   0  0  0  0  0
    8.6063   -0.0149    6.8882 C   0  0  0  0  0
    9.7441   -0.1577    6.4555 O   0  0  0  0  0
    8.3830    0.3352    8.1864 N   0  0  0  0  0
    7.9368   -1.7951    4.2105 N   0  0  0  0  0
    8.8652   -2.2347    3.3106 C   0  0  0  0  0
    8.5753   -3.2398    2.6534 O   0  0  0  0  0
   10.2637   -1.5901    3.1712 C   0  0  0  0  0
   10.3012   -0.1696    2.6293 C   0  0  0  0  0
   10.9661   -1.7163    4.4499 N   0  0  0  0  0
   11.7733   -2.7615    4.8151 C   0  0  0  0  0
   11.6736   -3.2227    5.9538 O   0  0  0  0  0
   12.7824   -3.3648    3.8123 C   0  0  0  0  0
   12.1717   -4.6214    3.1614 C   0  0  0  0  0
   13.1033   -5.2677    2.1598 C   0  0  0  0  0
   14.2201   -5.9958    2.5915 C   0  0  0  0  0
   15.1100   -6.5396    1.6637 C   0  0  0  0  0
   14.8925   -6.3619    0.2986 C   0  0  0  0  0
   13.7803   -5.6478   -0.1415 C   0  0  0  0  0
   12.8871   -5.1057    0.7835 C   0  0  0  0  0
   13.2128   -2.3723    2.8229 N   0  0  0  0  0
   13.9999   -1.2808    2.8879 C   0  0  0  0  0
   13.9931   -0.5758    1.8665 O   0  0  0  0  0
   14.9399   -0.8828    4.0562 C   0  0  0  0  0
   14.9518   -1.6694    5.3506 C   0  0  0  0  0
   16.2937   -0.8983    3.4800 N   0  0  0  0  0
   16.8337    0.0059    2.6080 C   0  0  0  0  0
   17.5351   -0.4619    1.7004 O   0  0  0  0  0
   16.8620    1.5315    2.8817 C   0  0  0  0  0
   15.5353    2.1937    3.2574 C   0  0  0  0  0
   15.4895    3.6516    2.9391 C   0  0  0  0  0
   14.8889    4.3431    1.9081 C   0  0  0  0  0
   15.0940    5.6896    2.0381 N   0  0  0  0  0
   15.8021    5.8295    3.1351 C   0  0  0  0  0
   16.0766    4.6218    3.7135 N   0  0  0  0  0
   17.8990    1.7540    3.9140 N   0  0  0  0  0
   19.2185    1.5113    3.6120 C   0  0  0  0  0
   19.7115    0.4736    4.0648 O   0  0  0  0  0
   20.0715    2.4950    2.7745 C   0  0  0  0  0
   19.7443    2.5538    1.2850 C   0  0  0  0  0
   18.9653    3.8481    1.0879 C   0  0  0  0  0
   19.4295    4.7477    2.2140 C   0  0  0  0  0
   19.9679    3.8790    3.2452 N   0  0  0  0  0
   20.6107    4.4953    4.3020 C   0  0  0  0  0
   20.2511    5.6281    4.6548 O   0  0  0  0  0
   21.8115    3.8405    5.0378 C   0  0  0  0  0
   21.4384    2.6909    5.9746 C   0  0  0  0  0
   22.5855    2.3240    6.9187 C   0  0  0  0  0
   22.0697    0.9963    8.0536 S   0  0  0  0  0
   23.6617    0.6911    8.8570 C   0  0  0  0  0
   22.8924    3.5050    4.0846 N   0  0  0  0  0
   -0.2214    5.0203   -0.2497 H   0  0  0  0  0
   -0.5231    6.5347    0.6122 H   0  0  0  0  0
   -1.8811    5.4907    0.1574 H   0  0  0  0  0
    0.3362    4.7743    2.1506 H   0  0  0  0  0
   -2.6141    5.4386    2.6902 H   0  0  0  0  0
   -1.2595    6.5453    2.9676 H   0  0  0  0  0
   -1.3877    5.0621    3.9106 H   0  0  0  0  0
   -0.6765    2.8749    0.7993 H   0  0  0  0  0
   -2.2461    3.3051    1.4657 H   0  0  0  0  0
   -0.4455    3.0381    3.6992 H   0  0  0  0  0
   -3.7719    0.8009    3.6634 H   0  0  0  0  0
   -3.9033   -0.4911    1.9693 H   0  0  0  0  0
   -1.9980    1.0385    0.2128 H   0  0  0  0  0
   -3.5575    1.7105    0.7155 H   0  0  0  0  0
   -4.6818   -0.3966   -0.1098 H   0  0  0  0  0
   -3.1415   -0.9271   -0.7679 H   0  0  0  0  0
   -3.0491    1.0337   -2.2559 H   0  0  0  0  0
   -4.4685    1.7494   -1.5214 H   0  0  0  0  0
   -6.4184    1.0298   -0.9110 H   0  0  0  0  0
   -7.7016    0.1471   -1.4934 H   0  0  0  0  0
   -6.2506   -1.0207   -4.2298 H   0  0  0  0  0
   -7.6002   -0.1102   -3.8646 H   0  0  0  0  0
   -1.2615   -2.8471    2.5764 H   0  0  0  0  0
   -2.9546   -3.7802    3.6470 H   0  0  0  0  0
   -4.6112   -1.2018    3.7902 H   0  0  0  0  0
   -3.3651   -1.6070    4.9490 H   0  0  0  0  0
   -3.7019   -3.5328    6.5134 H   0  0  0  0  0
   -5.3649   -4.9329    7.6848 H   0  0  0  0  0
   -7.6885   -5.0949    6.8341 H   0  0  0  0  0
   -8.3534   -3.8418    4.7990 H   0  0  0  0  0
   -6.7138   -2.4386    3.6152 H   0  0  0  0  0
   -3.1318   -5.0646    1.7117 H   0  0  0  0  0
   -4.3545   -4.7000    0.5354 H   0  0  0  0  0
    0.5142    1.3351    1.7058 H   0  0  0  0  0
    2.7245    0.1715    2.7455 H   0  0  0  0  0
    2.2906    2.7636    2.0554 H   0  0  0  0  0
    3.9469    2.2899    2.4537 H   0  0  0  0  0
    3.6501    4.0780    4.0011 H   0  0  0  0  0
    1.9411    3.7069    4.2478 H   0  0  0  0  0
    4.2567    2.5314    5.6667 H   0  0  0  0  0
    2.5242    2.3745    6.0480 H   0  0  0  0  0
    5.2698   -1.6400    5.2069 H   0  0  0  0  0
    3.1241   -1.8567    3.0692 H   0  0  0  0  0
    2.8473   -2.4223    4.7087 H   0  0  0  0  0
    5.2010   -3.3344    2.9600 H   0  0  0  0  0
    4.0477   -4.4953    5.5564 H   0  0  0  0  0
    5.6346   -3.7327    5.3739 H   0  0  0  0  0
    5.3026   -5.2571    4.5654 H   0  0  0  0  0
    2.5159   -4.7268    3.4321 H   0  0  0  0  0
    3.9003   -5.3982    2.5516 H   0  0  0  0  0
    3.0542   -3.9837    1.9135 H   0  0  0  0  0
    4.8720   -0.0397    2.7545 H   0  0  0  0  0
    8.5559    0.1908    4.3617 H   0  0  0  0  0
    6.8536   -1.1165    6.4919 H   0  0  0  0  0
    6.7149    0.6422    6.2218 H   0  0  0  0  0
    7.4566    0.4051    8.5884 H   0  0  0  0  0
    9.1828    0.4629    8.7931 H   0  0  0  0  0
    7.1151   -2.3809    4.1449 H   0  0  0  0  0
   10.7570   -2.2164    2.4248 H   0  0  0  0  0
   10.3059    0.5865    3.4199 H   0  0  0  0  0
    9.4663    0.0261    1.9498 H   0  0  0  0  0
   11.2288   -0.0092    2.0683 H   0  0  0  0  0
   10.4468   -1.3557    5.2549 H   0  0  0  0  0
   13.6662   -3.6625    4.3782 H   0  0  0  0  0
   11.2213   -4.3857    2.6692 H   0  0  0  0  0
   11.9184   -5.3575    3.9357 H   0  0  0  0  0
   14.4090   -6.1411    3.6528 H   0  0  0  0  0
   15.9773   -7.0988    2.0051 H   0  0  0  0  0
   15.5905   -6.7791   -0.4227 H   0  0  0  0  0
   13.6114   -5.5086   -1.2063 H   0  0  0  0  0
   12.0262   -4.5496    0.4187 H   0  0  0  0  0
   12.7858   -2.4416    1.9069 H   0  0  0  0  0
   14.6560    0.1335    4.3193 H   0  0  0  0  0
   15.3102   -2.6928    5.2089 H   0  0  0  0  0
   13.9673   -1.6872    5.8209 H   0  0  0  0  0
   15.6368   -1.2005    6.0678 H   0  0  0  0  0
   16.5581   -1.8217    3.1487 H   0  0  0  0  0
   17.2019    1.9577    1.9396 H   0  0  0  0  0
   15.3369    2.0824    4.3302 H   0  0  0  0  0
   14.7114    1.7184    2.7157 H   0  0  0  0  0
   14.3175    3.9393    1.0807 H   0  0  0  0  0
   16.1521    6.7645    3.5511 H   0  0  0  0  0
   16.6334    4.4806    4.5470 H   0  0  0  0  0
   17.6891    1.1334    4.6897 H   0  0  0  0  0
   21.1000    2.1477    2.8833 H   0  0  0  0  0
   19.2125    1.6754    0.9106 H   0  0  0  0  0
   20.6819    2.6258    0.7185 H   0  0  0  0  0
   19.1510    4.2935    0.1053 H   0  0  0  0  0
   17.8893    3.6878    1.1560 H   0  0  0  0  0
   20.2339    5.4094    1.8707 H   0  0  0  0  0
   18.6295    5.3725    2.6170 H   0  0  0  0  0
   22.2133    4.6518    5.6618 H   0  0  0  0  0
   21.1747    1.8069    5.3945 H   0  0  0  0  0
   20.5490    2.9750    6.5512 H   0  0  0  0  0
   22.8912    3.1932    7.5093 H   0  0  0  0  0
   23.4485    1.9703    6.3451 H   0  0  0  0  0
   23.5519   -0.1244    9.5767 H   0  0  0  0  0
   23.9949    1.5847    9.3908 H   0  0  0  0  0
   24.4139    0.4014    8.1182 H   0  0  0  0  0
   22.8612    2.5128    3.8552 H   0  0  0  0  0
   23.7951    3.6528    4.5342 H   0  0  0  0  0
  1  2  1  0  0  0
  1101  1  0  0  0
  1102  1  0  0  0
  1103  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2104  1  0  0  0
  3105  1  0  0  0
  3106  1  0  0  0
  3107  1  0  0  0
  4  5  1  0  0  0
  4108  1  0  0  0
  4109  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5110  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8111  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9112  1  0  0  0
 10 11  1  0  0  0
 10113  1  0  0  0
 10114  1  0  0  0
 11 12  1  0  0  0
 11115  1  0  0  0
 11116  1  0  0  0
 12 13  1  0  0  0
 12117  1  0  0  0
 12118  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15119  1  0  0  0
 15120  1  0  0  0
 16121  1  0  0  0
 16122  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19123  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20124  1  0  0  0
 21 22  1  0  0  0
 21125  1  0  0  0
 21126  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23127  1  0  0  0
 24 25  2  0  0  0
 24128  1  0  0  0
 25 26  1  0  0  0
 25129  1  0  0  0
 26 27  2  0  0  0
 26130  1  0  0  0
 27131  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30132  1  0  0  0
 30133  1  0  0  0
 31 32  1  0  0  0
 31134  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 38  1  0  0  0
 34 35  1  0  0  0
 34135  1  0  0  0
 35 36  1  0  0  0
 35136  1  0  0  0
 35137  1  0  0  0
 36 37  1  0  0  0
 36138  1  0  0  0
 36139  1  0  0  0
 37 38  1  0  0  0
 37140  1  0  0  0
 37141  1  0  0  0
 38 39  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 46  1  0  0  0
 41 42  1  0  0  0
 41142  1  0  0  0
 42 43  1  0  0  0
 42143  1  0  0  0
 42144  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 43145  1  0  0  0
 44146  1  0  0  0
 44147  1  0  0  0
 44148  1  0  0  0
 45149  1  0  0  0
 45150  1  0  0  0
 45151  1  0  0  0
 46 47  1  0  0  0
 46152  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 54  1  0  0  0
 49 50  1  0  0  0
 49153  1  0  0  0
 50 51  1  0  0  0
 50154  1  0  0  0
 50155  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53156  1  0  0  0
 53157  1  0  0  0
 54 55  1  0  0  0
 54158  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 59  1  0  0  0
 57 58  1  0  0  0
 57159  1  0  0  0
 58160  1  0  0  0
 58161  1  0  0  0
 58162  1  0  0  0
 59 60  1  0  0  0
 59163  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 70  1  0  0  0
 62 63  1  0  0  0
 62164  1  0  0  0
 63 64  1  0  0  0
 63165  1  0  0  0
 63166  1  0  0  0
 64 65  2  0  0  0
 64 69  1  0  0  0
 65 66  1  0  0  0
 65167  1  0  0  0
 66 67  2  0  0  0
 66168  1  0  0  0
 67 68  1  0  0  0
 67169  1  0  0  0
 68 69  2  0  0  0
 68170  1  0  0  0
 69171  1  0  0  0
 70 71  1  0  0  0
 70172  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 75  1  0  0  0
 73 74  1  0  0  0
 73173  1  0  0  0
 74174  1  0  0  0
 74175  1  0  0  0
 74176  1  0  0  0
 75 76  1  0  0  0
 75177  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78 85  1  0  0  0
 78 79  1  0  0  0
 78178  1  0  0  0
 79 80  1  0  0  0
 79179  1  0  0  0
 79180  1  0  0  0
 80 81  2  0  0  0
 80 84  1  0  0  0
 81 82  1  0  0  0
 81181  1  0  0  0
 82 83  2  0  0  0
 83 84  1  0  0  0
 83182  1  0  0  0
 84183  1  0  0  0
 85 86  1  0  0  0
 85184  1  0  0  0
 86 88  1  0  0  0
 86 87  2  0  0  0
 88 92  1  0  0  0
 88 89  1  0  0  0
 88185  1  0  0  0
 89 90  1  0  0  0
 89186  1  0  0  0
 89187  1  0  0  0
 90 91  1  0  0  0
 90188  1  0  0  0
 90189  1  0  0  0
 91 92  1  0  0  0
 91190  1  0  0  0
 91191  1  0  0  0
 92 93  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95100  1  0  0  0
 95 96  1  0  0  0
 95192  1  0  0  0
 96 97  1  0  0  0
 96193  1  0  0  0
 96194  1  0  0  0
 97 98  1  0  0  0
 97195  1  0  0  0
 97196  1  0  0  0
 98 99  1  0  0  0
 99197  1  0  0  0
 99198  1  0  0  0
 99199  1  0  0  0
100200  1  0  0  0
100201  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181033

>  <PubChem CID>
71459254

>  <Formula>
C67H101N19O13S

>  <Molecular Weight>
1412.725000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]butanediamide

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)C(CCSC)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCSC)N

>  <InChI Std. ID>
InChI=1S/C67H101N19O13S/c1-37(2)29-47(61(94)78-45(21-14-25-74-67(71)72)58(91)79-46(55(70)88)31-41-17-10-8-11-18-41)82-64(97)53-23-16-27-86(53)66(99)51(30-38(3)4)84-62(95)50(34-54(69)87)81-57(90)40(6)76-59(92)48(32-42-19-12-9-13-20-42)80-56(89)39(5)77-60(93)49(33-43-35-73-36-75-43)83-63(96)52-22-15-26-85(52)65(98)44(68)24-28-100-7/h8-13,17-20,35-40,44-53H,14-16,21-34,68H2,1-7H3,(H2,69,87)(H2,70,88)(H,73,75)(H,76,92)(H,77,93)(H,78,94)(H,79,91)(H,80,89)(H,81,90)(H,82,97)(H,83,96)(H,84,95)(H4,71,72,74)/t39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

>  <InChI Key>
IJWZLHINLYGIMA-JGOUKWIESA-N

