
 CHEMBL383984

157163  0  0  0  0  0  0  0  0999 V2000
    0.1698    1.7786    0.5548 C   0  0  0  0  0
    1.1169    1.2853    1.6528 C   0  0  0  0  0
    1.1532   -0.2494    1.6492 C   0  0  0  0  0
    2.5175    1.9299    1.5058 C   0  0  0  0  0
    3.4030    1.5688    2.7190 C   0  0  0  0  0
    4.2555    0.6819    2.6697 O   0  0  0  0  0
    3.0810    2.2388    3.8725 N   0  0  0  0  0
    3.7654    2.0216    5.1467 C   0  0  0  0  0
    4.8390    3.0847    5.3444 C   0  0  0  0  0
    2.6642    2.1453    6.2140 C   0  0  0  0  0
    2.0126    3.1922    6.3218 O   0  0  0  0  0
    2.2743    1.0962    6.9918 N   0  0  0  0  0
    2.7950   -0.2766    7.1348 C   0  0  0  0  0
    2.7681   -1.1092    5.8377 C   0  0  0  0  0
    1.5196   -1.9271    5.6973 C   0  0  0  0  0
    0.1805   -1.6103    5.7906 C   0  0  0  0  0
   -0.6000   -2.7216    5.6087 N   0  0  0  0  0
    0.2392   -3.7058    5.3879 C   0  0  0  0  0
    1.5335   -3.2733    5.4120 N   0  0  0  0  0
    4.1870   -0.2295    7.8120 C   0  0  0  0  0
    5.0540    0.5479    7.4020 O   0  0  0  0  0
    4.4332   -1.0218    8.9166 N   0  0  0  0  0
    5.5550   -0.6984    9.7879 C   0  0  0  0  0
    5.1064   -1.1892   11.1532 C   0  0  0  0  0
    4.3512   -2.4655   10.8158 C   0  0  0  0  0
    3.6506   -2.1358    9.4831 C   0  0  0  0  0
    3.5391   -3.3732    8.5602 C   0  0  0  0  0
    4.8945   -3.9217    8.0834 C   0  0  0  0  0
    4.7962   -4.5661    6.7160 C   0  0  0  0  0
    3.7117   -4.8313    6.1915 O   0  0  0  0  0
    5.9274   -4.9213    6.0441 N   0  0  0  0  0
    7.3162   -4.4503    6.1965 C   0  0  0  0  0
    7.4813   -2.9399    5.9593 C   0  0  0  0  0
    8.9092   -2.5868    5.6052 C   0  0  0  0  0
    9.3414   -2.6127    4.2722 C   0  0  0  0  0
   10.6698   -2.3231    3.9553 C   0  0  0  0  0
   11.5769   -2.0085    4.9655 C   0  0  0  0  0
   11.1566   -1.9789    6.2934 C   0  0  0  0  0
    9.8293   -2.2660    6.6128 C   0  0  0  0  0
    7.9264   -4.9150    7.5318 C   0  0  0  0  0
    7.8743   -4.2699    8.5752 O   0  0  0  0  0
    8.4436   -6.1809    7.5334 N   0  0  0  0  0
    2.8142   -4.4011    9.2413 O   0  0  0  0  0
    3.1872    1.4772    0.2907 N   0  0  0  0  0
    3.8043    2.3410   -0.5919 C   0  0  0  0  0
    3.7507    3.5657   -0.5054 O   0  0  0  0  0
    4.4325    1.6104   -1.7918 C   0  0  0  0  0
    3.3439    1.3227   -2.8208 C   0  0  0  0  0
    5.5202    2.3447   -2.4192 N   0  0  0  0  0
    6.7875    2.2821   -1.8759 C   0  0  0  0  0
    7.0148    1.7563   -0.7883 O   0  0  0  0  0
    7.9275    2.6424   -2.8517 C   0  0  0  0  0
    8.4470    1.2896   -3.3812 C   0  0  0  0  0
    9.9347    1.2311   -3.4920 C   0  0  0  0  0
   10.6665    1.1531   -4.6583 C   0  0  0  0  0
   11.9926    1.0795   -4.3274 N   0  0  0  0  0
   12.1432    1.0804   -2.9604 C   0  0  0  0  0
   13.3029    0.9919   -2.1816 C   0  0  0  0  0
   13.1552    1.0292   -0.7921 C   0  0  0  0  0
   11.8968    1.1473   -0.2076 C   0  0  0  0  0
   10.7458    1.2218   -1.0010 C   0  0  0  0  0
   10.8686    1.1890   -2.4063 C   0  0  0  0  0
    7.4375    3.4810   -3.9544 N   0  0  0  0  0
    7.6056    4.8001   -4.2241 C   0  0  0  0  0
    6.7591    5.3228   -4.9560 O   0  0  0  0  0
    8.7488    5.6439   -3.6320 C   0  0  0  0  0
    8.4984    5.9893   -2.1562 C   0  0  0  0  0
    9.2938    7.1741   -1.7140 C   0  0  0  0  0
    8.9192    8.4559   -1.3712 C   0  0  0  0  0
   10.0115    9.2111   -1.0360 N   0  0  0  0  0
   11.0426    8.4095   -1.1619 C   0  0  0  0  0
   10.6610    7.1619   -1.5678 N   0  0  0  0  0
   10.0568    5.0105   -3.8522 N   0  0  0  0  0
   10.8458    5.0956   -4.9632 C   0  0  0  0  0
   11.8953    4.4525   -4.9947 O   0  0  0  0  0
   10.4506    6.0010   -6.1074 C   0  0  0  0  0
   10.9469    7.4249   -5.8833 C   0  0  0  0  0
   10.5620    8.3227   -7.0337 C   0  0  0  0  0
    9.3229    8.9773   -7.0400 C   0  0  0  0  0
    8.9529    9.7814   -8.1198 C   0  0  0  0  0
    9.8151    9.9363   -9.2037 C   0  0  0  0  0
   11.0480    9.2867   -9.2092 C   0  0  0  0  0
   11.4198    8.4815   -8.1306 C   0  0  0  0  0
    0.0988    2.8711    0.5646 H   0  0  0  0  0
   -0.8382    1.3773    0.7059 H   0  0  0  0  0
    0.5065    1.4675   -0.4399 H   0  0  0  0  0
    0.6913    1.5965    2.6157 H   0  0  0  0  0
    1.5279   -0.6450    0.6992 H   0  0  0  0  0
    0.1482   -0.6574    1.8024 H   0  0  0  0  0
    1.7867   -0.6366    2.4529 H   0  0  0  0  0
    2.4203    3.0220    1.4787 H   0  0  0  0  0
    2.4107    3.0013    3.8496 H   0  0  0  0  0
    4.2377    1.0411    5.1428 H   0  0  0  0  0
    4.4215    4.0961    5.2843 H   0  0  0  0  0
    5.6112    3.0018    4.5715 H   0  0  0  0  0
    5.3205    2.9832    6.3218 H   0  0  0  0  0
    1.5423    1.3687    7.6369 H   0  0  0  0  0
    2.1064   -0.7241    7.8595 H   0  0  0  0  0
    3.6418   -1.7706    5.7996 H   0  0  0  0  0
    2.8178   -0.4802    4.9466 H   0  0  0  0  0
   -0.2654   -0.6453    5.9956 H   0  0  0  0  0
   -0.0220   -4.7412    5.2129 H   0  0  0  0  0
    2.3519   -3.8681    5.3139 H   0  0  0  0  0
    5.7795    0.3724    9.7862 H   0  0  0  0  0
    6.4310   -1.2504    9.4306 H   0  0  0  0  0
    5.9412   -1.3559   11.8390 H   0  0  0  0  0
    4.4222   -0.4641   11.6106 H   0  0  0  0  0
    5.0661   -3.2885   10.7103 H   0  0  0  0  0
    3.6366   -2.7448   11.5966 H   0  0  0  0  0
    2.6458   -1.7583    9.7098 H   0  0  0  0  0
    2.9276   -3.0820    7.7113 H   0  0  0  0  0
    5.2634   -4.6816    8.7800 H   0  0  0  0  0
    5.6133   -3.1095    8.0124 H   0  0  0  0  0
    5.7085   -5.3415    5.1483 H   0  0  0  0  0
    7.8588   -4.9814    5.4019 H   0  0  0  0  0
    7.1790   -2.3477    6.8293 H   0  0  0  0  0
    6.8262   -2.6158    5.1397 H   0  0  0  0  0
    8.6474   -2.8490    3.4686 H   0  0  0  0  0
   10.9966   -2.3367    2.9184 H   0  0  0  0  0
   12.6099   -1.7791    4.7177 H   0  0  0  0  0
   11.8611   -1.7276    7.0822 H   0  0  0  0  0
    9.5184   -2.2353    7.6562 H   0  0  0  0  0
    8.6580   -6.6820    6.6822 H   0  0  0  0  0
    8.8857   -6.4941    8.3889 H   0  0  0  0  0
    2.5711   -5.0705    8.5739 H   0  0  0  0  0
    3.5904    0.5487    0.3608 H   0  0  0  0  0
    4.8421    0.6572   -1.4369 H   0  0  0  0  0
    2.9010    2.2523   -3.1974 H   0  0  0  0  0
    2.5369    0.7215   -2.3896 H   0  0  0  0  0
    3.7548    0.7795   -3.6785 H   0  0  0  0  0
    5.2830    3.2052   -2.9030 H   0  0  0  0  0
    8.6797    3.1842   -2.2793 H   0  0  0  0  0
    7.9959    1.0639   -4.3566 H   0  0  0  0  0
    8.1473    0.4605   -2.7252 H   0  0  0  0  0
   10.3603    1.1417   -5.6960 H   0  0  0  0  0
   12.7552    1.0301   -4.9888 H   0  0  0  0  0
   14.2839    0.8957   -2.6354 H   0  0  0  0  0
   14.0376    0.9625   -0.1597 H   0  0  0  0  0
   11.8032    1.1748    0.8756 H   0  0  0  0  0
    9.7700    1.2968   -0.5272 H   0  0  0  0  0
    6.6664    3.0900   -4.4840 H   0  0  0  0  0
    8.7401    6.5793   -4.2037 H   0  0  0  0  0
    8.7413    5.1488   -1.4982 H   0  0  0  0  0
    7.4328    6.2043   -2.0046 H   0  0  0  0  0
    7.9215    8.8771   -1.3496 H   0  0  0  0  0
   12.0759    8.6704   -0.9771 H   0  0  0  0  0
   11.2818    6.3844   -1.7456 H   0  0  0  0  0
   10.3626    4.2724   -3.2261 H   0  0  0  0  0
    9.3674    5.9671   -6.2617 H   0  0  0  0  0
   10.8891    5.5831   -7.0230 H   0  0  0  0  0
   12.0378    7.4307   -5.7610 H   0  0  0  0  0
   10.5506    7.8396   -4.9486 H   0  0  0  0  0
    8.6355    8.8641   -6.2044 H   0  0  0  0  0
    7.9901   10.2858   -8.1155 H   0  0  0  0  0
    9.5256   10.5620  -10.0437 H   0  0  0  0  0
   11.7200    9.4055  -10.0551 H   0  0  0  0  0
   12.3830    7.9769   -8.1529 H   0  0  0  0  0
  1  2  1  0  0  0
  1 84  1  0  0  0
  1 85  1  0  0  0
  1 86  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 87  1  0  0  0
  3 88  1  0  0  0
  3 89  1  0  0  0
  3 90  1  0  0  0
  4 44  1  0  0  0
  4  5  1  0  0  0
  4 91  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 92  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 93  1  0  0  0
  9 94  1  0  0  0
  9 95  1  0  0  0
  9 96  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 97  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 13 98  1  0  0  0
 14 15  1  0  0  0
 14 99  1  0  0  0
 14100  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16101  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18102  1  0  0  0
 19103  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23104  1  0  0  0
 23105  1  0  0  0
 24 25  1  0  0  0
 24106  1  0  0  0
 24107  1  0  0  0
 25 26  1  0  0  0
 25108  1  0  0  0
 25109  1  0  0  0
 26 27  1  0  0  0
 26110  1  0  0  0
 27 43  1  0  0  0
 27 28  1  0  0  0
 27111  1  0  0  0
 28 29  1  0  0  0
 28112  1  0  0  0
 28113  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31114  1  0  0  0
 32 40  1  0  0  0
 32 33  1  0  0  0
 32115  1  0  0  0
 33 34  1  0  0  0
 33116  1  0  0  0
 33117  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35118  1  0  0  0
 36 37  2  0  0  0
 36119  1  0  0  0
 37 38  1  0  0  0
 37120  1  0  0  0
 38 39  2  0  0  0
 38121  1  0  0  0
 39122  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42123  1  0  0  0
 42124  1  0  0  0
 43125  1  0  0  0
 44 45  1  0  0  0
 44126  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
 47127  1  0  0  0
 48128  1  0  0  0
 48129  1  0  0  0
 48130  1  0  0  0
 49 50  1  0  0  0
 49131  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 63  1  0  0  0
 52 53  1  0  0  0
 52132  1  0  0  0
 53 54  1  0  0  0
 53133  1  0  0  0
 53134  1  0  0  0
 54 62  1  0  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 55135  1  0  0  0
 56 57  1  0  0  0
 56136  1  0  0  0
 57 62  1  0  0  0
 57 58  2  0  0  0
 58 59  1  0  0  0
 58137  1  0  0  0
 59 60  2  0  0  0
 59138  1  0  0  0
 60 61  1  0  0  0
 60139  1  0  0  0
 61 62  2  0  0  0
 61140  1  0  0  0
 63 64  1  0  0  0
 63141  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 73  1  0  0  0
 66 67  1  0  0  0
 66142  1  0  0  0
 67 68  1  0  0  0
 67143  1  0  0  0
 67144  1  0  0  0
 68 69  2  0  0  0
 68 72  1  0  0  0
 69 70  1  0  0  0
 69145  1  0  0  0
 70 71  2  0  0  0
 71 72  1  0  0  0
 71146  1  0  0  0
 72147  1  0  0  0
 73 74  1  0  0  0
 73148  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 77  1  0  0  0
 76149  1  0  0  0
 76150  1  0  0  0
 77 78  1  0  0  0
 77151  1  0  0  0
 77152  1  0  0  0
 78 79  2  0  0  0
 78 83  1  0  0  0
 79 80  1  0  0  0
 79153  1  0  0  0
 80 81  2  0  0  0
 80154  1  0  0  0
 81 82  1  0  0  0
 81155  1  0  0  0
 82 83  2  0  0  0
 82156  1  0  0  0
 83157  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383984

>  <PubChem CID>
44358776

>  <Formula>
C59H74N14O10

>  <Molecular Weight>
1139.329000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[(2R)-2-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-hydroxy-3-oxopropyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(CC(=O)NC(CC3=CC=CC=C3)C(=O)N)O)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)CCC7=CC=CC=C7

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@@H]2C(CC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)NC(=O)CCC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C59H74N14O10/c1-34(2)52(58(82)67-35(3)54(78)71-47(27-41-31-62-33-65-41)59(83)73-23-13-20-48(73)49(74)28-51(76)68-44(53(60)77)24-38-16-9-6-10-17-38)72-55(79)36(4)66-56(80)45(25-39-29-63-43-19-12-11-18-42(39)43)70-57(81)46(26-40-30-61-32-64-40)69-50(75)22-21-37-14-7-5-8-15-37/h5-12,14-19,29-36,44-49,52,63,74H,13,20-28H2,1-4H3,(H2,60,77)(H,61,64)(H,62,65)(H,66,80)(H,67,82)(H,68,76)(H,69,75)(H,70,81)(H,71,78)(H,72,79)/t35-,36-,44-,45-,46-,47-,48+,49?,52-/m0/s1

>  <InChI Key>
SIWWBMPDKOPPFT-BKYWFOEMSA-N

