
 CHEMBL262914

142145  0  0  0  0  0  0  0  0999 V2000
    3.5868    6.3669    2.7238 C   0  0  0  0  0
    2.2891    5.8246    3.3327 C   0  0  0  0  0
    1.4183    7.0112    3.7684 C   0  0  0  0  0
    1.5589    4.9086    2.3505 C   0  0  0  0  0
    2.3660    3.7828    1.6945 C   0  0  0  0  0
    2.2749    3.6701    0.4607 O   0  0  0  0  0
    3.0941    2.8172    2.2801 N   0  0  0  0  0
    3.5212    2.2924    3.6022 C   0  0  0  0  0
    4.5543    3.0704    4.4508 C   0  0  0  0  0
    4.1664    4.0450    5.5434 C   0  0  0  0  0
    3.1501    3.8051    6.4785 C   0  0  0  0  0
    2.8799    4.7599    7.4712 C   0  0  0  0  0
    3.6026    5.9455    7.5726 C   0  0  0  0  0
    4.6436    6.1721    6.6806 C   0  0  0  0  0
    4.9293    5.2237    5.6893 C   0  0  0  0  0
    3.2944    6.8789    8.5166 O   0  0  0  0  0
    1.7980    4.5002    8.3946 N   0  0  0  0  0
    2.1014    4.1704    9.5496 O   0  0  0  0  0
    0.6481    4.6051    7.9434 O   0  0  0  0  0
    2.5249    1.4133    4.3729 C   0  0  0  0  0
    2.8854    0.7747    5.3575 O   0  0  0  0  0
    1.2639    1.3832    3.8389 N   0  0  0  0  0
    0.2272    0.4109    4.2007 C   0  0  0  0  0
    0.5020   -1.0356    3.7147 C   0  0  0  0  0
    0.6984   -1.0857    2.1956 C   0  0  0  0  0
    1.6615   -1.7515    4.4078 C   0  0  0  0  0
   -0.2699    0.4621    5.6733 C   0  0  0  0  0
    0.3752    0.9646    6.5935 O   0  0  0  0  0
   -1.4812   -0.1159    6.0004 N   0  0  0  0  0
   -2.7704    0.2693    5.3608 C   0  0  0  0  0
   -2.8892    1.8019    5.2933 C   0  0  0  0  0
   -4.2427    2.3118    4.9512 C   0  0  0  0  0
   -5.5126    2.0293    5.4047 C   0  0  0  0  0
   -6.4405    2.8275    4.7841 N   0  0  0  0  0
   -5.7495    3.6010    3.9783 C   0  0  0  0  0
   -4.4153    3.3259    4.0406 N   0  0  0  0  0
   -2.9564   -0.4321    3.9875 C   0  0  0  0  0
   -2.6956    0.1499    2.9300 O   0  0  0  0  0
   -3.2487   -1.7859    3.9822 N   0  0  0  0  0
   -2.9141   -2.6132    2.8470 C   0  0  0  0  0
   -2.5114   -3.9318    3.4875 C   0  0  0  0  0
   -3.3510   -4.0299    4.7650 C   0  0  0  0  0
   -3.7803   -2.6041    5.0774 C   0  0  0  0  0
   -5.2809   -2.2779    5.2790 C   0  0  0  0  0
   -5.5635   -1.3995    6.1133 O   0  0  0  0  0
   -6.3488   -2.6769    4.5495 N   0  0  0  0  0
   -6.7853   -3.8941    3.8309 C   0  0  0  0  0
   -6.0010   -4.3203    2.5910 C   0  0  0  0  0
   -6.6214   -5.4632    1.8165 C   0  0  0  0  0
   -7.5012   -5.2146    0.7561 C   0  0  0  0  0
   -8.0627   -6.2753    0.0419 C   0  0  0  0  0
   -7.7570   -7.5914    0.3843 C   0  0  0  0  0
   -6.8853   -7.8505    1.4390 C   0  0  0  0  0
   -6.3166   -6.7928    2.1498 C   0  0  0  0  0
   -7.0187   -5.0171    4.8457 C   0  0  0  0  0
   -6.2384   -5.4046    5.7009 O   0  0  0  0  0
   -8.2493   -5.5614    4.7522 O   0  0  0  0  0
    0.2773    4.4228    2.8561 N   0  0  0  0  0
   -0.9782    4.5855    2.3364 C   0  0  0  0  0
   -1.9348    4.2720    3.0571 O   0  0  0  0  0
   -1.2503    5.1365    0.9104 C   0  0  0  0  0
   -0.8562    6.6049    0.7016 C   0  0  0  0  0
   -1.5974    7.2513   -0.4750 C   0  0  0  0  0
   -1.1178    8.6862   -0.6957 C   0  0  0  0  0
   -1.7441    9.2412   -1.8876 N   0  0  0  0  0
   -2.8524    9.8693   -1.8072 C   0  0  0  0  0
   -3.6351   10.1427   -0.7418 N   0  0  0  0  0
   -3.4199   10.3621   -2.9288 N   0  0  0  0  0
   -0.6606    4.2381   -0.0772 N   0  0  0  0  0
   -1.2922    3.2121   -0.7293 C   0  0  0  0  0
   -0.6197    2.4274   -1.4014 O   0  0  0  0  0
   -2.8198    3.0815   -0.6533 C   0  0  0  0  0
   -3.4428    4.1369   -1.4716 N   0  0  0  0  0
   -4.8901    3.9826   -1.5035 C   0  0  0  0  0
    4.2897    5.5625    2.4890 H   0  0  0  0  0
    4.0882    7.0528    3.4142 H   0  0  0  0  0
    3.3871    6.9174    1.7974 H   0  0  0  0  0
    2.5044    5.2559    4.2284 H   0  0  0  0  0
    1.1321    7.6307    2.9121 H   0  0  0  0  0
    1.9602    7.6469    4.4771 H   0  0  0  0  0
    0.5045    6.6746    4.2682 H   0  0  0  0  0
    1.3392    5.5519    1.5031 H   0  0  0  0  0
    3.4378    2.2320    1.5220 H   0  0  0  0  0
    4.1706    1.4826    3.2190 H   0  0  0  0  0
    5.2212    3.5835    3.7445 H   0  0  0  0  0
    5.1877    2.3285    4.9600 H   0  0  0  0  0
    2.5632    2.8905    6.4769 H   0  0  0  0  0
    5.2421    7.0775    6.7313 H   0  0  0  0  0
    5.7570    5.4253    5.0088 H   0  0  0  0  0
    3.9475    7.5987    8.4987 H   0  0  0  0  0
    1.1691    1.7874    2.9139 H   0  0  0  0  0
   -0.6087    0.7932    3.6153 H   0  0  0  0  0
   -0.3865   -1.6311    3.9457 H   0  0  0  0  0
    1.6167   -0.5731    1.8904 H   0  0  0  0  0
   -0.1420   -0.6146    1.6757 H   0  0  0  0  0
    0.7640   -2.1228    1.8496 H   0  0  0  0  0
    2.6333   -1.3727    4.0784 H   0  0  0  0  0
    1.6417   -2.8202    4.1647 H   0  0  0  0  0
    1.5953   -1.6648    5.4964 H   0  0  0  0  0
   -1.5570   -0.0758    7.0120 H   0  0  0  0  0
   -3.5393   -0.0934    6.0447 H   0  0  0  0  0
   -2.1572    2.1996    4.5824 H   0  0  0  0  0
   -2.6160    2.2259    6.2696 H   0  0  0  0  0
   -5.8115    1.3018    6.1499 H   0  0  0  0  0
   -6.1525    4.3731    3.3379 H   0  0  0  0  0
   -3.6710    3.7978    3.5330 H   0  0  0  0  0
   -2.1113   -2.1855    2.2412 H   0  0  0  0  0
   -3.8018   -2.7066    2.2200 H   0  0  0  0  0
   -2.6475   -4.7867    2.8193 H   0  0  0  0  0
   -1.4498   -3.8981    3.7624 H   0  0  0  0  0
   -4.1781   -4.7244    4.6641 H   0  0  0  0  0
   -2.7338   -4.4322    5.5777 H   0  0  0  0  0
   -3.2815   -2.3067    6.0075 H   0  0  0  0  0
   -7.1449   -2.1597    4.9116 H   0  0  0  0  0
   -7.7863   -3.6067    3.4744 H   0  0  0  0  0
   -4.9900   -4.6304    2.8319 H   0  0  0  0  0
   -5.8963   -3.4597    1.9188 H   0  0  0  0  0
   -7.7495   -4.1951    0.4692 H   0  0  0  0  0
   -8.7383   -6.0750   -0.7860 H   0  0  0  0  0
   -8.1960   -8.4149   -0.1733 H   0  0  0  0  0
   -6.6451   -8.8768    1.7053 H   0  0  0  0  0
   -5.6308   -7.0180    2.9645 H   0  0  0  0  0
   -8.2788   -6.2435    5.4555 H   0  0  0  0  0
    0.2680    4.0227    3.7896 H   0  0  0  0  0
   -2.3400    5.0969    0.8135 H   0  0  0  0  0
    0.2108    6.7115    0.4968 H   0  0  0  0  0
   -1.0701    7.1745    1.6144 H   0  0  0  0  0
   -2.6776    7.2426   -0.2875 H   0  0  0  0  0
   -1.4276    6.6683   -1.3885 H   0  0  0  0  0
   -0.0338    8.6881   -0.8616 H   0  0  0  0  0
   -1.2813    9.3011    0.1962 H   0  0  0  0  0
   -4.0704   11.0555   -0.8103 H   0  0  0  0  0
   -3.1925   10.0168    0.1577 H   0  0  0  0  0
   -2.9144   10.0178   -3.7400 H   0  0  0  0  0
   -4.4008   10.1197   -2.9971 H   0  0  0  0  0
    0.3524    4.1867   -0.1700 H   0  0  0  0  0
   -3.1443    3.1306    0.3911 H   0  0  0  0  0
   -3.0864    2.0886   -1.0348 H   0  0  0  0  0
   -3.0765    4.0567   -2.4229 H   0  0  0  0  0
   -5.3218    4.1159   -0.5066 H   0  0  0  0  0
   -5.1857    3.0041   -1.8960 H   0  0  0  0  0
   -5.3237    4.7484   -2.1549 H   0  0  0  0  0
  1  2  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  1 77  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 78  1  0  0  0
  3 79  1  0  0  0
  3 80  1  0  0  0
  3 81  1  0  0  0
  4 58  1  0  0  0
  4  5  1  0  0  0
  4 82  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 83  1  0  0  0
  8 20  1  0  0  0
  8  9  1  0  0  0
  8 84  1  0  0  0
  9 10  1  0  0  0
  9 85  1  0  0  0
  9 86  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 87  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 88  1  0  0  0
 15 89  1  0  0  0
 16 90  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 91  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 92  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 93  1  0  0  0
 25 94  1  0  0  0
 25 95  1  0  0  0
 25 96  1  0  0  0
 26 97  1  0  0  0
 26 98  1  0  0  0
 26 99  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29100  1  0  0  0
 30 37  1  0  0  0
 30 31  1  0  0  0
 30101  1  0  0  0
 31 32  1  0  0  0
 31102  1  0  0  0
 31103  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33104  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35105  1  0  0  0
 36106  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40107  1  0  0  0
 40108  1  0  0  0
 41 42  1  0  0  0
 41109  1  0  0  0
 41110  1  0  0  0
 42 43  1  0  0  0
 42111  1  0  0  0
 42112  1  0  0  0
 43 44  1  0  0  0
 43113  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46114  1  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47115  1  0  0  0
 48 49  1  0  0  0
 48116  1  0  0  0
 48117  1  0  0  0
 49 50  2  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50118  1  0  0  0
 51 52  2  0  0  0
 51119  1  0  0  0
 52 53  1  0  0  0
 52120  1  0  0  0
 53 54  2  0  0  0
 53121  1  0  0  0
 54122  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57123  1  0  0  0
 58 59  1  0  0  0
 58124  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 69  1  0  0  0
 61 62  1  0  0  0
 61125  1  0  0  0
 62 63  1  0  0  0
 62126  1  0  0  0
 62127  1  0  0  0
 63 64  1  0  0  0
 63128  1  0  0  0
 63129  1  0  0  0
 64 65  1  0  0  0
 64130  1  0  0  0
 64131  1  0  0  0
 65 66  2  0  0  0
 66 68  1  0  0  0
 66 67  1  0  0  0
 67132  1  0  0  0
 67133  1  0  0  0
 68134  1  0  0  0
 68135  1  0  0  0
 69 70  1  0  0  0
 69136  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72137  1  0  0  0
 72138  1  0  0  0
 73 74  1  0  0  0
 73139  1  0  0  0
 74140  1  0  0  0
 74141  1  0  0  0
 74142  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
CHEMBL262914

>  <PubChem CID>
44338471

>  <Formula>
C48H68N14O12

>  <Molecular Weight>
1033.158000

>  <IUPAC Name>
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC(=C(C=C1)O)[N+](=O)[O-])C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)O)[N+](=O)[O-])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C48H68N14O12/c1-26(2)39(59-41(65)31(55-38(64)24-51-5)13-9-17-53-48(49)50)44(68)56-32(20-29-15-16-37(63)36(21-29)62(73)74)42(66)60-40(27(3)4)45(69)57-33(22-30-23-52-25-54-30)46(70)61-18-10-14-35(61)43(67)58-34(47(71)72)19-28-11-7-6-8-12-28/h6-8,11-12,15-16,21,23,25-27,31-35,39-40,51,63H,9-10,13-14,17-20,22,24H2,1-5H3,(H,52,54)(H,55,64)(H,56,68)(H,57,69)(H,58,67)(H,59,65)(H,60,66)(H,71,72)(H4,49,50,53)/t31-,32-,33-,34-,35+,39-,40-/m0/s1

>  <InChI Key>
DXHJTXAOHJMRJT-WTJBABHLSA-N

