
 CHEMBL91752

 85 86  0  0  0  0  0  0  0  0999 V2000
    8.2713    0.1061   -6.6208 C   0  0  0  0  0
    7.2302    0.5179   -5.5926 C   0  0  0  0  0
    7.7743    0.4287   -4.1638 C   0  0  0  0  0
    6.7093    0.8651   -3.1495 C   0  0  0  0  0
    7.1134    0.6740   -1.6762 C   0  0  0  0  0
    7.2229   -0.8224   -1.3084 C   0  0  0  0  0
    6.6871   -1.7226   -1.9541 O   0  0  0  0  0
    7.7966   -1.0770   -0.0828 N   0  0  0  0  0
    8.0513   -2.4441    0.3897 C   0  0  0  0  0
    9.2148   -2.5078    1.3782 C   0  0  0  0  0
   10.5107   -2.0974    0.7409 C   0  0  0  0  0
   10.6790   -1.1891   -0.0575 O   0  0  0  0  0
   11.5567   -2.8036    1.2083 O   0  0  0  0  0
    6.8010   -3.0915    1.0366 C   0  0  0  0  0
    6.8548   -3.9258    1.9370 O   0  0  0  0  0
    5.5989   -2.8146    0.4504 N   0  0  0  0  0
    8.3061    1.4491   -1.3063 N   0  0  0  0  0
    8.2147    2.8128   -1.0847 C   0  0  0  0  0
    7.1242    3.3856   -1.0672 O   0  0  0  0  0
    9.5439    3.5787   -0.8714 C   0  0  0  0  0
   10.3794    3.5491   -2.1647 C   0  0  0  0  0
   11.7114    4.2354   -2.0575 C   0  0  0  0  0
   11.9662    5.5617   -2.3558 C   0  0  0  0  0
   13.2855    5.8160   -2.1019 N   0  0  0  0  0
   13.9181    4.6720   -1.6781 C   0  0  0  0  0
   15.2575    4.4649   -1.3262 C   0  0  0  0  0
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   13.3604    2.3750   -1.2194 C   0  0  0  0  0
   12.9565    3.6609   -1.6361 C   0  0  0  0  0
    9.2142    4.9558   -0.4707 N   0  0  0  0  0
    9.9420    5.6533    0.4672 C   0  0  0  0  0
   10.8555    5.1313    1.1047 O   0  0  0  0  0
    9.4356    7.0884    0.7660 C   0  0  0  0  0
   10.3514    7.7892    1.7667 C   0  0  0  0  0
    9.3039    7.9222   -0.4277 N   0  0  0  0  0
    8.1955    7.9326   -1.2112 C   0  0  0  0  0
    7.2607    7.1605   -1.0858 O   0  0  0  0  0
    8.3154    8.9128   -2.1364 O   0  0  0  0  0
    7.2676    9.1368   -3.1173 C   0  0  0  0  0
    7.7706   10.3072   -3.9781 C   0  0  0  0  0
    7.0893    7.9091   -4.0173 C   0  0  0  0  0
    5.9498    9.5581   -2.4551 C   0  0  0  0  0
    7.8568    0.1848   -7.6311 H   0  0  0  0  0
    8.5891   -0.9298   -6.4652 H   0  0  0  0  0
    9.1543    0.7502   -6.5650 H   0  0  0  0  0
    6.3521   -0.1309   -5.6964 H   0  0  0  0  0
    6.9018    1.5422   -5.8034 H   0  0  0  0  0
    8.6609    1.0660   -4.0682 H   0  0  0  0  0
    8.0933   -0.6008   -3.9659 H   0  0  0  0  0
    5.7855    0.3026   -3.3389 H   0  0  0  0  0
    6.4685    1.9205   -3.3271 H   0  0  0  0  0
    6.2843    1.0519   -1.0624 H   0  0  0  0  0
    8.0643   -0.2866    0.4939 H   0  0  0  0  0
    8.2899   -3.0580   -0.4895 H   0  0  0  0  0
    9.3300   -3.5364    1.7436 H   0  0  0  0  0
    9.0396   -1.8654    2.2482 H   0  0  0  0  0
   12.3448   -2.4186    0.7714 H   0  0  0  0  0
    5.5873   -2.4774   -0.5099 H   0  0  0  0  0
    4.8043   -3.3579    0.7601 H   0  0  0  0  0
    9.2138    1.0009   -1.3884 H   0  0  0  0  0
   10.0852    3.0907   -0.0521 H   0  0  0  0  0
    9.8074    4.0142   -2.9792 H   0  0  0  0  0
   10.5490    2.5118   -2.4790 H   0  0  0  0  0
   11.3101    6.3486   -2.7026 H   0  0  0  0  0
   13.7400    6.7116   -2.2108 H   0  0  0  0  0
   15.9841    5.2696   -1.3625 H   0  0  0  0  0
   16.6653    2.9895   -0.6431 H   0  0  0  0  0
   15.0110    1.1588   -0.5507 H   0  0  0  0  0
   12.6451    1.5604   -1.1670 H   0  0  0  0  0
    8.3330    5.3504   -0.8054 H   0  0  0  0  0
    8.4420    6.9780    1.2186 H   0  0  0  0  0
   11.3507    7.9472    1.3441 H   0  0  0  0  0
   10.4646    7.2018    2.6836 H   0  0  0  0  0
    9.9489    8.7708    2.0400 H   0  0  0  0  0
   10.0367    8.5649   -0.6812 H   0  0  0  0  0
    7.8846   11.2159   -3.3750 H   0  0  0  0  0
    7.0850   10.5288   -4.8031 H   0  0  0  0  0
    8.7594   10.0883   -4.3971 H   0  0  0  0  0
    6.6445    7.0685   -3.4764 H   0  0  0  0  0
    8.0578    7.5635   -4.3966 H   0  0  0  0  0
    6.4378    8.1292   -4.8699 H   0  0  0  0  0
    5.5289    8.7640   -1.8318 H   0  0  0  0  0
    5.1962    9.8227   -3.2053 H   0  0  0  0  0
    6.1017   10.4231   -1.7993 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL91752

>  <PubChem CID>
44326940

>  <Formula>
C29H42N6O8

>  <Molecular Weight>
602.689000

>  <IUPAC Name>
(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC(C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C29H42N6O8/c1-6-7-11-20(26(40)34-21(24(30)38)14-23(36)37)33-27(41)22(13-17-15-31-19-12-9-8-10-18(17)19)35-25(39)16(2)32-28(42)43-29(3,4)5/h8-10,12,15-16,20-22,31H,6-7,11,13-14H2,1-5H3,(H2,30,38)(H,32,42)(H,33,41)(H,34,40)(H,35,39)(H,36,37)/t16-,20-,21-,22-/m0/s1

>  <InChI Key>
OKASJKIEFKPWRT-KPQYALRZSA-N

