
 CHEMBL3351018

 82 85  0  0  0  0  0  0  0  0999 V2000
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   13.8793    1.6047    3.3981 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3351018

>  <PubChem CID>
10076872

>  <Formula>
C32H40N4O6

>  <Molecular Weight>
576.694000

>  <IUPAC Name>
4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-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]1CCCC[C@H]1OC(=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-/m1/s1

>  <InChI Key>
COPHJFYYOYQDKU-AIELPLMGSA-N

