
 CHEMBL153557

 82 85  0  0  0  0  0  0  0  0999 V2000
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    5.5572    2.7974    1.6743 H   0  0  0  0  0
    7.5355    1.3657    3.8213 H   0  0  0  0  0
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    2.7620   -0.8719    3.8520 H   0  0  0  0  0
    1.5366    1.2290    5.2589 H   0  0  0  0  0
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    4.2676    4.4897    5.9221 H   0  0  0  0  0
    6.0623    3.2716    4.7316 H   0  0  0  0  0
    9.2001    2.2859    3.0991 H   0  0  0  0  0
   11.1977    2.3808    0.9276 H   0  0  0  0  0
   11.3386    1.0953    2.1219 H   0  0  0  0  0
   11.4211    4.1159    2.6909 H   0  0  0  0  0
    9.9663    4.3799    4.5272 H   0  0  0  0  0
    9.3702    3.8892    6.8685 H   0  0  0  0  0
   10.5263    2.0745    8.0988 H   0  0  0  0  0
   12.2612    0.7181    6.9640 H   0  0  0  0  0
   12.8183    1.1249    4.6123 H   0  0  0  0  0
   13.7664    2.4053    3.1785 H   0  0  0  0  0
   15.7018    3.2674    2.4520 H   0  0  0  0  0
   15.7430    4.4463    1.1528 H   0  0  0  0  0
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   14.9155    1.4972    0.7597 H   0  0  0  0  0
   18.5099    2.4119   -0.4775 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL153557

>  <PubChem CID>
44368521

>  <Formula>
C32H40N4O6

>  <Molecular Weight>
576.694000

>  <IUPAC Name>
4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(2S)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCCC1OC(=O)NC(C)(CC2=CNC3=CC=CC=C32)C(=O)NCC(C4=CC=CC=C4)NC(=O)CCC(=O)O

>  <Isomeric SMILES>
C[C@H]1CCCCC1OC(=O)N[C@](C)(CC2=CNC3=CC=CC=C32)C(=O)NC[C@@H](C4=CC=CC=C4)NC(=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C32H40N4O6/c1-21-10-6-9-15-27(21)42-31(41)36-32(2,18-23-19-33-25-14-8-7-13-24(23)25)30(40)34-20-26(22-11-4-3-5-12-22)35-28(37)16-17-29(38)39/h3-5,7-8,11-14,19,21,26-27,33H,6,9-10,15-18,20H2,1-2H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39)/t21-,26-,27?,32+/m0/s1

>  <InChI Key>
COPHJFYYOYQDKU-FXXLRVRCSA-N

