
 CHEMBL329170

129132  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL329170

>  <PubChem CID>
44327931

>  <Formula>
C49H61N7O12

>  <Molecular Weight>
940.064000

>  <IUPAC Name>
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C49H61N7O12/c1-6-28(4)42(47(65)52-35(21-22-39(58)59)44(62)55-38(49(67)68)24-32-26-50-34-20-14-13-19-33(32)34)56-46(64)37(25-40(60)61)53-45(63)36(23-27(2)3)54-48(66)43(51-29(5)57)41(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-20,26-28,35-38,41-43,50H,6,21-25H2,1-5H3,(H,51,57)(H,52,65)(H,53,63)(H,54,66)(H,55,62)(H,56,64)(H,58,59)(H,60,61)(H,67,68)/t28-,35-,36-,37-,38-,42-,43-/m0/s1

>  <InChI Key>
CSHJCRKHBQNUTR-NUFMZFPJSA-N

