
 CHEMBL1793925

136139  0  0  0  0  0  0  0  0999 V2000
    4.9651    2.6319   -9.9432 C   0  0  0  0  0
    4.7500    2.1007   -8.5324 C   0  0  0  0  0
    5.9525    2.3054   -7.5822 C   0  0  0  0  0
    6.3232    3.7951   -7.4870 C   0  0  0  0  0
    5.6669    1.7335   -6.1650 C   0  0  0  0  0
    5.3159    0.2220   -6.2189 C   0  0  0  0  0
    6.1852   -0.6385   -6.2901 O   0  0  0  0  0
    3.9561   -0.0221   -6.2465 N   0  0  0  0  0
    3.2947   -1.3258   -6.3238 C   0  0  0  0  0
    3.3002   -2.0639   -7.6983 C   0  0  0  0  0
    4.6824   -2.2694   -8.3128 C   0  0  0  0  0
    2.5272   -3.4057   -7.5988 C   0  0  0  0  0
    2.2822   -4.1138   -8.9233 C   0  0  0  0  0
    3.5310   -2.2341   -5.0826 C   0  0  0  0  0
    4.6250   -2.6151   -4.6860 O   0  0  0  0  0
    2.3538   -2.5830   -4.4411 N   0  0  0  0  0
    2.3174   -3.5627   -3.3495 C   0  0  0  0  0
    1.1324   -3.2295   -2.4485 C   0  0  0  0  0
    1.0278   -4.2009   -1.3167 C   0  0  0  0  0
    1.9012   -4.9377   -0.8955 O   0  0  0  0  0
   -0.1825   -4.1638   -0.7304 O   0  0  0  0  0
    2.1188   -4.9309   -4.0315 C   0  0  0  0  0
    1.0497   -5.2630   -4.5296 O   0  0  0  0  0
    3.2622   -5.6776   -4.1884 N   0  0  0  0  0
    3.2593   -6.9174   -4.9407 C   0  0  0  0  0
    4.5813   -7.6749   -4.8009 C   0  0  0  0  0
    5.5828   -7.1525   -4.3018 O   0  0  0  0  0
    4.6348   -9.0805   -5.4364 C   0  0  0  0  0
    4.6814   -8.9182   -6.9635 C   0  0  0  0  0
    4.8878  -10.1960   -7.7993 C   0  0  0  0  0
    4.0059  -11.3653   -7.3630 C   0  0  0  0  0
    4.6188   -9.8781   -9.2761 C   0  0  0  0  0
    5.7942   -9.8113   -4.9060 N   0  0  0  0  0
    5.6341  -10.6253   -3.7922 C   0  0  0  0  0
    4.5151  -10.8523   -3.3427 O   0  0  0  0  0
    6.9284  -11.2942   -3.2220 C   0  0  0  0  0
    6.8205  -12.8537   -3.3469 C   0  0  0  0  0
    8.1646  -13.6024   -3.2188 C   0  0  0  0  0
    8.7798  -13.8965   -1.9894 C   0  0  0  0  0
    9.9823  -14.6111   -1.9240 C   0  0  0  0  0
   10.6204  -15.0175   -3.0903 C   0  0  0  0  0
   10.0508  -14.7120   -4.3230 C   0  0  0  0  0
    8.8345  -14.0200   -4.3866 C   0  0  0  0  0
    5.7015  -13.4462   -2.4771 C   0  0  0  0  0
    4.6040  -14.0717   -3.0947 C   0  0  0  0  0
    3.5389  -14.5677   -2.3380 C   0  0  0  0  0
    3.5653  -14.4779   -0.9494 C   0  0  0  0  0
    4.6404  -13.8614   -0.3186 C   0  0  0  0  0
    5.6838  -13.3255   -1.0771 C   0  0  0  0  0
    8.1249  -10.7613   -3.9021 N   0  0  0  0  0
    8.9410   -9.8298   -3.3043 C   0  0  0  0  0
    8.6948   -9.3029   -2.2276 O   0  0  0  0  0
   10.1761   -9.5139   -4.1014 C   0  0  0  0  0
    6.8308    1.8985   -5.2929 N   0  0  0  0  0
    6.7204    2.4270   -4.0230 C   0  0  0  0  0
    5.6425    2.7634   -3.5378 O   0  0  0  0  0
    8.0641    2.5345   -3.2663 C   0  0  0  0  0
    7.9906    3.7138   -2.2732 C   0  0  0  0  0
    9.3295    4.2001   -1.7969 C   0  0  0  0  0
   10.0213    3.7398   -0.6933 C   0  0  0  0  0
   11.1877    4.4461   -0.5863 N   0  0  0  0  0
   11.2757    5.3767   -1.5946 C   0  0  0  0  0
   12.2790    6.3143   -1.8703 C   0  0  0  0  0
   12.0996    7.1491   -2.9767 C   0  0  0  0  0
   10.9614    7.0477   -3.7725 C   0  0  0  0  0
    9.9681    6.1044   -3.4823 C   0  0  0  0  0
   10.1239    5.2473   -2.3727 C   0  0  0  0  0
    8.3318    1.2413   -2.5967 N   0  0  0  0  0
    4.1419    2.3121  -10.5907 H   0  0  0  0  0
    5.8983    2.2512  -10.3697 H   0  0  0  0  0
    4.9889    3.7251   -9.9633 H   0  0  0  0  0
    4.5379    1.0313   -8.6284 H   0  0  0  0  0
    3.8529    2.5669   -8.1074 H   0  0  0  0  0
    6.8151    1.7728   -8.0057 H   0  0  0  0  0
    5.4814    4.3855   -7.1093 H   0  0  0  0  0
    6.6131    4.1983   -8.4619 H   0  0  0  0  0
    7.1762    3.9574   -6.8205 H   0  0  0  0  0
    4.8208    2.2765   -5.7273 H   0  0  0  0  0
    3.3563    0.7609   -6.0198 H   0  0  0  0  0
    2.2431   -1.0125   -6.2244 H   0  0  0  0  0
    2.7474   -1.4205   -8.3986 H   0  0  0  0  0
    5.1872   -1.3156   -8.4821 H   0  0  0  0  0
    4.6085   -2.7363   -9.3004 H   0  0  0  0  0
    5.3127   -2.9038   -7.6842 H   0  0  0  0  0
    1.5481   -3.2220   -7.1395 H   0  0  0  0  0
    3.0668   -4.0990   -6.9428 H   0  0  0  0  0
    1.7738   -3.4572   -9.6349 H   0  0  0  0  0
    1.6482   -4.9925   -8.7598 H   0  0  0  0  0
    3.2142   -4.4685   -9.3715 H   0  0  0  0  0
    1.4884   -2.4840   -4.9584 H   0  0  0  0  0
    3.2621   -3.5461   -2.7953 H   0  0  0  0  0
    0.1947   -3.2494   -3.0189 H   0  0  0  0  0
    1.2484   -2.2236   -2.0262 H   0  0  0  0  0
   -0.1366   -4.8313   -0.0143 H   0  0  0  0  0
    4.1663   -5.2719   -3.9503 H   0  0  0  0  0
    3.1078   -6.6576   -5.9931 H   0  0  0  0  0
    2.4303   -7.5431   -4.5977 H   0  0  0  0  0
    3.7155   -9.6046   -5.1523 H   0  0  0  0  0
    5.4711   -8.2019   -7.2296 H   0  0  0  0  0
    3.7411   -8.4477   -7.2827 H   0  0  0  0  0
    5.9361  -10.5053   -7.7070 H   0  0  0  0  0
    2.9482  -11.0833   -7.3472 H   0  0  0  0  0
    4.2809  -11.7222   -6.3664 H   0  0  0  0  0
    4.1204  -12.2119   -8.0493 H   0  0  0  0  0
    3.5647   -9.6228   -9.4393 H   0  0  0  0  0
    4.8565  -10.7377   -9.9113 H   0  0  0  0  0
    5.2254   -9.0318   -9.6142 H   0  0  0  0  0
    6.6826   -9.3185   -4.9238 H   0  0  0  0  0
    6.9827  -11.0038   -2.1668 H   0  0  0  0  0
    6.5053  -13.0346   -4.3863 H   0  0  0  0  0
    8.3404  -13.5957   -1.0459 H   0  0  0  0  0
   10.4154  -14.8518   -0.9555 H   0  0  0  0  0
   11.5536  -15.5710   -3.0355 H   0  0  0  0  0
   10.5521  -15.0220   -5.2363 H   0  0  0  0  0
    8.4132  -13.8162   -5.3676 H   0  0  0  0  0
    4.5446  -14.1388   -4.1784 H   0  0  0  0  0
    2.6809  -15.0109   -2.8359 H   0  0  0  0  0
    2.7397  -14.8677   -0.3607 H   0  0  0  0  0
    4.6601  -13.7772    0.7649 H   0  0  0  0  0
    6.4705  -12.7955   -0.5480 H   0  0  0  0  0
    8.4105  -11.1835   -4.7761 H   0  0  0  0  0
    9.8982   -9.1017   -5.0750 H   0  0  0  0  0
   10.7717  -10.4211   -4.2373 H   0  0  0  0  0
   10.7787   -8.7762   -3.5639 H   0  0  0  0  0
    7.6569    1.3532   -5.5191 H   0  0  0  0  0
    8.8587    2.7188   -3.9998 H   0  0  0  0  0
    7.3738    3.4430   -1.4053 H   0  0  0  0  0
    7.4695    4.5584   -2.7444 H   0  0  0  0  0
    9.7806    2.9622    0.0194 H   0  0  0  0  0
   11.8859    4.3110    0.1311 H   0  0  0  0  0
   13.1657    6.3960   -1.2500 H   0  0  0  0  0
   12.8600    7.8886   -3.2166 H   0  0  0  0  0
   10.8404    7.7097   -4.6266 H   0  0  0  0  0
    9.0842    6.0395   -4.1087 H   0  0  0  0  0
    7.6198    1.0914   -1.8799 H   0  0  0  0  0
    8.2172    0.4761   -3.2615 H   0  0  0  0  0
  1  2  1  0  0  0
  1 69  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  2  3  1  0  0  0
  2 72  1  0  0  0
  2 73  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 74  1  0  0  0
  4 75  1  0  0  0
  4 76  1  0  0  0
  4 77  1  0  0  0
  5 54  1  0  0  0
  5  6  1  0  0  0
  5 78  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 79  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 80  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 81  1  0  0  0
 11 82  1  0  0  0
 11 83  1  0  0  0
 11 84  1  0  0  0
 12 13  1  0  0  0
 12 85  1  0  0  0
 12 86  1  0  0  0
 13 87  1  0  0  0
 13 88  1  0  0  0
 13 89  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 90  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 91  1  0  0  0
 18 19  1  0  0  0
 18 92  1  0  0  0
 18 93  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 94  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 95  1  0  0  0
 25 26  1  0  0  0
 25 96  1  0  0  0
 25 97  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 28 98  1  0  0  0
 29 30  1  0  0  0
 29 99  1  0  0  0
 29100  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30101  1  0  0  0
 31102  1  0  0  0
 31103  1  0  0  0
 31104  1  0  0  0
 32105  1  0  0  0
 32106  1  0  0  0
 32107  1  0  0  0
 33 34  1  0  0  0
 33108  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 50  1  0  0  0
 36 37  1  0  0  0
 36109  1  0  0  0
 37 44  1  0  0  0
 37 38  1  0  0  0
 37110  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39111  1  0  0  0
 40 41  2  0  0  0
 40112  1  0  0  0
 41 42  1  0  0  0
 41113  1  0  0  0
 42 43  2  0  0  0
 42114  1  0  0  0
 43115  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45116  1  0  0  0
 46 47  2  0  0  0
 46117  1  0  0  0
 47 48  1  0  0  0
 47118  1  0  0  0
 48 49  2  0  0  0
 48119  1  0  0  0
 49120  1  0  0  0
 50 51  1  0  0  0
 50121  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53122  1  0  0  0
 53123  1  0  0  0
 53124  1  0  0  0
 54 55  1  0  0  0
 54125  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 68  1  0  0  0
 57 58  1  0  0  0
 57126  1  0  0  0
 58 59  1  0  0  0
 58127  1  0  0  0
 58128  1  0  0  0
 59 67  1  0  0  0
 59 60  2  0  0  0
 60 61  1  0  0  0
 60129  1  0  0  0
 61 62  1  0  0  0
 61130  1  0  0  0
 62 67  1  0  0  0
 62 63  2  0  0  0
 63 64  1  0  0  0
 63131  1  0  0  0
 64 65  2  0  0  0
 64132  1  0  0  0
 65 66  1  0  0  0
 65133  1  0  0  0
 66 67  2  0  0  0
 66134  1  0  0  0
 68135  1  0  0  0
 68136  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1793925

>  <PubChem CID>
56657875

>  <Formula>
C51H68N8O9

>  <Molecular Weight>
937.152000

>  <IUPAC Name>
(3S)-4-[[(3S)-3-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-methyl-2-oxohexyl]amino]-3-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NCC(=O)C(CC(C)C)NC(=O)C(C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C)NC(=O)C(CC3=CNC4=CC=CC=C43)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N

>  <InChI Std. ID>
InChI=1S/C51H68N8O9/c1-8-30(5)44(59-50(67)45(31(6)9-2)58-47(64)37(52)25-35-27-53-38-23-17-16-22-36(35)38)49(66)57-40(26-42(62)63)48(65)54-28-41(61)39(24-29(3)4)56-51(68)46(55-32(7)60)43(33-18-12-10-13-19-33)34-20-14-11-15-21-34/h10-23,27,29-31,37,39-40,43-46,53H,8-9,24-26,28,52H2,1-7H3,(H,54,65)(H,55,60)(H,56,68)(H,57,66)(H,58,64)(H,59,67)(H,62,63)/t30-,31-,37-,39-,40-,44-,45-,46-/m0/s1

>  <InChI Key>
FZNPXBBDYXQYLN-KFYDKIFBSA-N

