
 CHEMBL384541

186190  0  0  0  0  0  0  0  0999 V2000
   -0.1405   -1.3578    6.9446 C   0  0  0  0  0
    0.5282   -2.2047    5.8715 C   0  0  0  0  0
   -0.5117   -2.8362    4.9383 C   0  0  0  0  0
    0.0834   -3.5548    3.6995 C   0  0  0  0  0
    0.9770   -4.7515    4.1260 C   0  0  0  0  0
   -0.0131   -5.9009    4.2663 C   0  0  0  0  0
   -0.9100   -5.6836    3.0614 C   0  0  0  0  0
   -0.9639   -4.2393    2.8889 N   0  0  0  0  0
   -1.8972   -3.5297    2.1562 C   0  0  0  0  0
   -2.1712   -2.3661    2.4687 O   0  0  0  0  0
   -2.5870   -4.2064    0.9337 C   0  0  0  0  0
   -3.1372   -3.0739    0.0359 C   0  0  0  0  0
   -3.6401   -3.4674   -1.3312 C   0  0  0  0  0
   -4.9716   -3.8535   -1.5213 C   0  0  0  0  0
   -5.4464   -4.1335   -2.8042 C   0  0  0  0  0
   -4.5938   -4.0420   -3.9038 C   0  0  0  0  0
   -3.2621   -3.6773   -3.7231 C   0  0  0  0  0
   -2.7872   -3.3911   -2.4433 C   0  0  0  0  0
   -1.6288   -5.0475    0.2050 N   0  0  0  0  0
   -1.7895   -6.4126    0.1040 C   0  0  0  0  0
   -2.7980   -6.9912    0.4985 O   0  0  0  0  0
   -0.5783   -7.1555   -0.5059 C   0  0  0  0  0
   -0.6893   -8.6555   -0.1425 C   0  0  0  0  0
    0.6047   -9.4339   -0.2187 C   0  0  0  0  0
    1.6458   -9.1898    0.6901 C   0  0  0  0  0
    2.8318   -9.9245    0.6252 C   0  0  0  0  0
    2.9835  -10.9205   -0.3363 C   0  0  0  0  0
    1.9470  -11.1877   -1.2277 C   0  0  0  0  0
    0.7635  -10.4493   -1.1703 C   0  0  0  0  0
   -0.6040   -6.8831   -1.9508 N   0  0  0  0  0
    0.2901   -7.4254   -2.8249 C   0  0  0  0  0
   -0.1720   -8.1720   -3.6950 O   0  0  0  0  0
    1.7878   -7.0026   -2.8577 C   0  0  0  0  0
    2.3693   -6.2826   -1.6424 C   0  0  0  0  0
    3.7591   -5.7113   -1.9483 C   0  0  0  0  0
    4.5293   -5.3852   -0.6926 C   0  0  0  0  0
    4.8186   -4.2442   -0.3593 O   0  0  0  0  0
    4.9080   -6.4621    0.0531 N   0  0  0  0  0
    2.5655   -8.2186   -3.1288 N   0  0  0  0  0
    2.7434   -8.9209   -4.2796 C   0  0  0  0  0
    3.0546  -10.1127   -4.1336 O   0  0  0  0  0
    2.8546   -8.2958   -5.6860 C   0  0  0  0  0
    2.0195   -7.0645   -6.0474 C   0  0  0  0  0
    1.7357   -6.9307   -7.5459 C   0  0  0  0  0
    1.0720   -5.6030   -7.8247 C   0  0  0  0  0
   -0.1424   -5.4477   -7.8512 O   0  0  0  0  0
    1.9276   -4.5518   -7.9695 N   0  0  0  0  0
    4.2996   -8.0577   -5.8768 N   0  0  0  0  0
    4.8681   -8.1122   -7.1168 C   0  0  0  0  0
    5.1889   -7.0298   -7.6192 O   0  0  0  0  0
    5.3039   -9.4834   -7.7206 C   0  0  0  0  0
    4.3269  -10.6447   -7.5940 C   0  0  0  0  0
    3.3499  -10.4177   -8.7426 C   0  0  0  0  0
    4.2109   -9.8053   -9.8378 C   0  0  0  0  0
    5.4164   -9.3304   -9.1756 N   0  0  0  0  0
    6.4059   -8.7396   -9.9305 C   0  0  0  0  0
    6.1479   -8.3542  -11.0787 O   0  0  0  0  0
    7.8765   -8.6690   -9.4306 C   0  0  0  0  0
    8.1257   -7.7838   -8.2034 C   0  0  0  0  0
    9.6108   -7.4322   -8.0568 C   0  0  0  0  0
    9.8970   -6.5826   -6.8183 C   0  0  0  0  0
   11.3821   -6.2219   -6.7556 C   0  0  0  0  0
   11.6566   -5.3733   -5.6035 N   0  0  0  0  0
    8.3569  -10.0362   -9.2218 N   0  0  0  0  0
    8.8976  -10.9404  -10.0804 C   0  0  0  0  0
    8.8374  -12.1194   -9.6980 O   0  0  0  0  0
    9.6381  -10.6122  -11.4005 C   0  0  0  0  0
    9.0514   -9.6363  -12.4011 C   0  0  0  0  0
   10.0027   -8.4492  -12.4406 C   0  0  0  0  0
   11.0471   -8.7224  -11.3776 C   0  0  0  0  0
   11.0257  -10.1607  -11.1364 N   0  0  0  0  0
    0.8603   -2.6437    2.6796 C   0  0  0  0  0
    1.6520   -3.1015    1.8550 O   0  0  0  0  0
    0.4395   -1.3342    2.6134 N   0  0  0  0  0
    0.8892   -0.3886    1.5866 C   0  0  0  0  0
   -0.0488   -0.4729    0.3694 C   0  0  0  0  0
    0.3217    0.4655   -0.7957 C   0  0  0  0  0
    1.6342    0.0603   -1.4663 C   0  0  0  0  0
   -0.8050    0.4681   -1.8335 C   0  0  0  0  0
    0.7996    0.9803    2.2804 C   0  0  0  0  0
   -0.2805    1.5617    2.4294 O   0  0  0  0  0
    1.8768    1.5418    2.8984 N   0  0  0  0  0
    3.3135    1.2400    2.8273 C   0  0  0  0  0
    3.7151   -0.1839    3.2285 C   0  0  0  0  0
    5.1869   -0.2542    3.6470 C   0  0  0  0  0
    5.5708   -1.8934    4.3438 S   0  0  0  0  0
    7.3643   -1.6999    4.4870 C   0  0  0  0  0
    3.8964    1.7274    1.4840 C   0  0  0  0  0
    4.7981    1.1674    0.8740 O   0  0  0  0  0
    3.4685    2.9651    1.0834 N   0  0  0  0  0
    0.6120   -0.9401    7.6203 H   0  0  0  0  0
   -0.8379   -1.9569    7.5391 H   0  0  0  0  0
   -0.6943   -0.5262    6.4976 H   0  0  0  0  0
    1.1191   -2.9798    6.3688 H   0  0  0  0  0
    1.2231   -1.5760    5.3072 H   0  0  0  0  0
   -1.2197   -2.0575    4.6395 H   0  0  0  0  0
   -1.1145   -3.5471    5.5189 H   0  0  0  0  0
    1.5483   -4.5885    5.0415 H   0  0  0  0  0
    1.7059   -5.0126    3.3483 H   0  0  0  0  0
    0.4710   -6.8817    4.2556 H   0  0  0  0  0
   -0.5820   -5.8093    5.1979 H   0  0  0  0  0
   -0.4149   -6.1196    2.1943 H   0  0  0  0  0
   -1.9111   -6.1063    3.1794 H   0  0  0  0  0
   -3.4153   -4.8155    1.3109 H   0  0  0  0  0
   -2.3609   -2.3115   -0.1103 H   0  0  0  0  0
   -3.9437   -2.5490    0.5670 H   0  0  0  0  0
   -5.6551   -3.9138   -0.6777 H   0  0  0  0  0
   -6.4873   -4.4119   -2.9484 H   0  0  0  0  0
   -4.9687   -4.2492   -4.9028 H   0  0  0  0  0
   -2.5988   -3.6016   -4.5814 H   0  0  0  0  0
   -1.7510   -3.0845   -2.3230 H   0  0  0  0  0
   -0.7605   -4.6213   -0.0981 H   0  0  0  0  0
    0.3260   -6.7254   -0.0714 H   0  0  0  0  0
   -1.4520   -9.1342   -0.7709 H   0  0  0  0  0
   -1.0480   -8.7661    0.8905 H   0  0  0  0  0
    1.5409   -8.4314    1.4630 H   0  0  0  0  0
    3.6322   -9.7312    1.3353 H   0  0  0  0  0
    3.9037  -11.4975   -0.3904 H   0  0  0  0  0
    2.0659  -11.9607   -1.9849 H   0  0  0  0  0
   -0.0282  -10.6701   -1.8854 H   0  0  0  0  0
   -1.5343   -7.0863   -2.3124 H   0  0  0  0  0
    1.8742   -6.3157   -3.6975 H   0  0  0  0  0
    2.4266   -6.9658   -0.7917 H   0  0  0  0  0
    1.7187   -5.4530   -1.3406 H   0  0  0  0  0
    3.6648   -4.7984   -2.5483 H   0  0  0  0  0
    4.3695   -6.4111   -2.5308 H   0  0  0  0  0
    4.8993   -7.4030   -0.3172 H   0  0  0  0  0
    5.4981   -6.2684    0.8531 H   0  0  0  0  0
    2.5667   -8.8801   -2.3579 H   0  0  0  0  0
    2.5291   -9.0884   -6.3619 H   0  0  0  0  0
    2.5178   -6.1532   -5.6947 H   0  0  0  0  0
    1.0448   -7.1128   -5.5565 H   0  0  0  0  0
    1.0697   -7.7299   -7.8894 H   0  0  0  0  0
    2.6462   -6.9954   -8.1466 H   0  0  0  0  0
    2.9168   -4.6853   -8.1424 H   0  0  0  0  0
    1.5205   -3.6590   -8.2181 H   0  0  0  0  0
    4.5364   -7.1626   -5.4643 H   0  0  0  0  0
    6.2648   -9.7459   -7.2755 H   0  0  0  0  0
    3.8416  -10.7392   -6.6231 H   0  0  0  0  0
    4.8624  -11.5872   -7.7722 H   0  0  0  0  0
    2.8611  -11.3419   -9.0646 H   0  0  0  0  0
    2.5639   -9.7138   -8.4562 H   0  0  0  0  0
    4.5007  -10.5527  -10.5850 H   0  0  0  0  0
    3.7026   -8.9789  -10.3448 H   0  0  0  0  0
    8.4385   -8.2349  -10.2566 H   0  0  0  0  0
    7.7953   -8.2720   -7.2827 H   0  0  0  0  0
    7.5622   -6.8509   -8.3070 H   0  0  0  0  0
    9.9299   -6.8728   -8.9434 H   0  0  0  0  0
   10.2090   -8.3501   -8.0100 H   0  0  0  0  0
    9.6046   -7.1335   -5.9159 H   0  0  0  0  0
    9.2915   -5.6685   -6.8529 H   0  0  0  0  0
   11.6778   -5.6897   -7.6662 H   0  0  0  0  0
   11.9907   -7.1311   -6.6912 H   0  0  0  0  0
   11.4494   -5.8821   -4.7453 H   0  0  0  0  0
   12.6537   -5.1612   -5.5739 H   0  0  0  0  0
    7.9499  -10.5310   -8.4397 H   0  0  0  0  0
    9.7025  -11.5854  -11.9091 H   0  0  0  0  0
    8.0292   -9.3421  -12.1762 H   0  0  0  0  0
    9.0246  -10.0890  -13.4001 H   0  0  0  0  0
   10.4695   -8.3782  -13.4292 H   0  0  0  0  0
    9.4805   -7.5041  -12.2550 H   0  0  0  0  0
   10.8086   -8.1995  -10.4513 H   0  0  0  0  0
   12.0409   -8.3837  -11.6875 H   0  0  0  0  0
   11.6285  -10.6121  -11.8259 H   0  0  0  0  0
   -0.4940   -1.1448    2.9762 H   0  0  0  0  0
    1.9043   -0.6247    1.2783 H   0  0  0  0  0
   -1.0752   -0.2495    0.6911 H   0  0  0  0  0
   -0.0683   -1.5080    0.0029 H   0  0  0  0  0
    0.4281    1.4897   -0.4189 H   0  0  0  0  0
    1.5861   -0.9664   -1.8448 H   0  0  0  0  0
    2.4767    0.1276   -0.7727 H   0  0  0  0  0
    1.8555    0.7206   -2.3122 H   0  0  0  0  0
   -1.7503    0.7890   -1.3823 H   0  0  0  0  0
   -0.9551   -0.5288   -2.2612 H   0  0  0  0  0
   -0.5779    1.1579   -2.6534 H   0  0  0  0  0
    1.6176    2.3942    3.3801 H   0  0  0  0  0
    3.7456    1.9176    3.5776 H   0  0  0  0  0
    3.5653   -0.8857    2.4034 H   0  0  0  0  0
    3.0792   -0.5073    4.0615 H   0  0  0  0  0
    5.4059    0.4988    4.4102 H   0  0  0  0  0
    5.8403   -0.0787    2.7882 H   0  0  0  0  0
    7.7987   -2.6273    4.8690 H   0  0  0  0  0
    7.6018   -0.8910    5.1827 H   0  0  0  0  0
    7.8065   -1.4861    3.5101 H   0  0  0  0  0
    2.6722    3.4239    1.5044 H   0  0  0  0  0
    3.8404    3.3342    0.2175 H   0  0  0  0  0
  1  2  1  0  0  0
  1 91  1  0  0  0
  1 92  1  0  0  0
  1 93  1  0  0  0
  2  3  1  0  0  0
  2 94  1  0  0  0
  2 95  1  0  0  0
  3  4  1  0  0  0
  3 96  1  0  0  0
  3 97  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 72  1  0  0  0
  5  6  1  0  0  0
  5 98  1  0  0  0
  5 99  1  0  0  0
  6  7  1  0  0  0
  6100  1  0  0  0
  6101  1  0  0  0
  7  8  1  0  0  0
  7102  1  0  0  0
  7103  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11104  1  0  0  0
 12 13  1  0  0  0
 12105  1  0  0  0
 12106  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14107  1  0  0  0
 15 16  2  0  0  0
 15108  1  0  0  0
 16 17  1  0  0  0
 16109  1  0  0  0
 17 18  2  0  0  0
 17110  1  0  0  0
 18111  1  0  0  0
 19 20  1  0  0  0
 19112  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22113  1  0  0  0
 23 24  1  0  0  0
 23114  1  0  0  0
 23115  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25116  1  0  0  0
 26 27  2  0  0  0
 26117  1  0  0  0
 27 28  1  0  0  0
 27118  1  0  0  0
 28 29  2  0  0  0
 28119  1  0  0  0
 29120  1  0  0  0
 30 31  1  0  0  0
 30121  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 39  1  0  0  0
 33 34  1  0  0  0
 33122  1  0  0  0
 34 35  1  0  0  0
 34123  1  0  0  0
 34124  1  0  0  0
 35 36  1  0  0  0
 35125  1  0  0  0
 35126  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38127  1  0  0  0
 38128  1  0  0  0
 39 40  1  0  0  0
 39129  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 48  1  0  0  0
 42 43  1  0  0  0
 42130  1  0  0  0
 43 44  1  0  0  0
 43131  1  0  0  0
 43132  1  0  0  0
 44 45  1  0  0  0
 44133  1  0  0  0
 44134  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47135  1  0  0  0
 47136  1  0  0  0
 48 49  1  0  0  0
 48137  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 55  1  0  0  0
 51 52  1  0  0  0
 51138  1  0  0  0
 52 53  1  0  0  0
 52139  1  0  0  0
 52140  1  0  0  0
 53 54  1  0  0  0
 53141  1  0  0  0
 53142  1  0  0  0
 54 55  1  0  0  0
 54143  1  0  0  0
 54144  1  0  0  0
 55 56  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 64  1  0  0  0
 58 59  1  0  0  0
 58145  1  0  0  0
 59 60  1  0  0  0
 59146  1  0  0  0
 59147  1  0  0  0
 60 61  1  0  0  0
 60148  1  0  0  0
 60149  1  0  0  0
 61 62  1  0  0  0
 61150  1  0  0  0
 61151  1  0  0  0
 62 63  1  0  0  0
 62152  1  0  0  0
 62153  1  0  0  0
 63154  1  0  0  0
 63155  1  0  0  0
 64 65  1  0  0  0
 64156  1  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67 71  1  0  0  0
 67 68  1  0  0  0
 67157  1  0  0  0
 68 69  1  0  0  0
 68158  1  0  0  0
 68159  1  0  0  0
 69 70  1  0  0  0
 69160  1  0  0  0
 69161  1  0  0  0
 70 71  1  0  0  0
 70162  1  0  0  0
 70163  1  0  0  0
 71164  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74 75  1  0  0  0
 74165  1  0  0  0
 75 80  1  0  0  0
 75 76  1  0  0  0
 75166  1  0  0  0
 76 77  1  0  0  0
 76167  1  0  0  0
 76168  1  0  0  0
 77 79  1  0  0  0
 77 78  1  0  0  0
 77169  1  0  0  0
 78170  1  0  0  0
 78171  1  0  0  0
 78172  1  0  0  0
 79173  1  0  0  0
 79174  1  0  0  0
 79175  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 83  1  0  0  0
 82176  1  0  0  0
 83 88  1  0  0  0
 83 84  1  0  0  0
 83177  1  0  0  0
 84 85  1  0  0  0
 84178  1  0  0  0
 84179  1  0  0  0
 85 86  1  0  0  0
 85180  1  0  0  0
 85181  1  0  0  0
 86 87  1  0  0  0
 87182  1  0  0  0
 87183  1  0  0  0
 87184  1  0  0  0
 88 90  1  0  0  0
 88 89  2  0  0  0
 90185  1  0  0  0
 90186  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL384541

>  <PubChem CID>
44297454

>  <Formula>
C63H96N14O12S

>  <Molecular Weight>
1273.607000

>  <IUPAC Name>
(2S)-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-propylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCCC1(CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5CCCN5)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N

>  <Isomeric SMILES>
CCC[C@]1(CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N

>  <InChI Std. ID>
InChI=1S/C63H96N14O12S/c1-5-29-63(62(89)75-47(36-39(2)3)57(84)69-42(53(67)80)28-35-90-4)30-16-34-77(63)61(88)49(38-41-19-10-7-11-20-41)74-58(85)48(37-40-17-8-6-9-18-40)73-56(83)44(24-26-51(65)78)70-55(82)45(25-27-52(66)79)71-59(86)50-23-15-33-76(50)60(87)46(21-12-13-31-64)72-54(81)43-22-14-32-68-43/h6-11,17-20,39,42-50,68H,5,12-16,21-38,64H2,1-4H3,(H2,65,78)(H2,66,79)(H2,67,80)(H,69,84)(H,70,82)(H,71,86)(H,72,81)(H,73,83)(H,74,85)(H,75,89)/t42-,43-,44-,45-,46-,47+,48-,49-,50-,63-/m0/s1

>  <InChI Key>
AQGNWNRUTNABFD-FOGRETBCSA-N

