
 CHEMBL315384

111114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL315384

>  <PubChem CID>
44321074

>  <Formula>
C43H54N6O8

>  <Molecular Weight>
782.939000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C43H54N6O8/c1-6-25(3)37(41(54)47-36(43(56)57)23-30-24-44-33-16-12-11-15-32(30)33)49-42(55)38(26(4)7-2)48-40(53)35(22-29-17-19-31(51)20-18-29)46-39(52)34(45-27(5)50)21-28-13-9-8-10-14-28/h8-20,24-26,34-38,44,51H,6-7,21-23H2,1-5H3,(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H,49,55)(H,56,57)/t25-,26-,34+,35-,36-,37-,38-/m0/s1

>  <InChI Key>
GFCOMJOGVMUFPE-OSXYACSBSA-N

