
 CHEMBL3311300

132135  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3311300

>  <PubChem CID>
118707168

>  <Formula>
C51H67N5O9

>  <Molecular Weight>
894.123000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(cyclohexen-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CCCCC2)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CCCCC2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C51H67N5O9/c1-32(2)27-39(53-48(61)42(56-50(64)65-51(5,6)7)30-36-23-25-38(26-24-36)44(57)37-21-15-10-16-22-37)45(58)54-41(29-34-17-11-8-12-18-34)47(60)52-40(28-33(3)4)46(59)55-43(49(62)63)31-35-19-13-9-14-20-35/h9-10,13-17,19-26,32-33,39-43H,8,11-12,18,27-31H2,1-7H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H,56,64)(H,62,63)/t39-,40-,41+,42+,43+/m1/s1

>  <InChI Key>
AWJAGPZHVYVFHV-FYYRRIAOSA-N

