
 CHEMBL94525

134137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL94525

>  <PubChem CID>
44328090

>  <Formula>
C50H66N8O10

>  <Molecular Weight>
939.124000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CCCCN)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](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCCCN)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/C50H66N8O10/c1-6-30(4)43(48(65)57-40(50(67)68)26-34-28-52-36-22-14-13-21-35(34)36)58-45(62)37(23-15-16-24-51)54-47(64)39(27-41(60)61)55-46(63)38(25-29(2)3)56-49(66)44(53-31(5)59)42(32-17-9-7-10-18-32)33-19-11-8-12-20-33/h7-14,17-22,28-30,37-40,42-44,52H,6,15-16,23-27,51H2,1-5H3,(H,53,59)(H,54,64)(H,55,63)(H,56,66)(H,57,65)(H,58,62)(H,60,61)(H,67,68)/t30-,37-,38-,39-,40-,43-,44-/m0/s1

>  <InChI Key>
ALWPEEGNMHILML-VVKSDJSFSA-N

