
 CHEMBL317755

108111  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL317755

>  <PubChem CID>
10010656

>  <Formula>
C40H50N8O9S

>  <Molecular Weight>
818.947000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methanesulfonamido)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=CC=C1NC(=O)NCCCCC(C(=O)NC(CC(=O)O)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NS(=O)(=O)C

>  <Isomeric SMILES>
CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C40H50N8O9S/c1-25-13-7-9-17-29(25)46-40(55)42-20-12-11-19-31(44-38(53)32(47-58(3,56)57)22-27-24-43-30-18-10-8-16-28(27)30)37(52)45-33(23-35(49)50)39(54)48(2)34(36(41)51)21-26-14-5-4-6-15-26/h4-10,13-18,24,31-34,43,47H,11-12,19-23H2,1-3H3,(H2,41,51)(H,44,53)(H,45,52)(H,49,50)(H2,42,46,55)/t31-,32-,33-,34-/m0/s1

>  <InChI Key>
BVCOWYIUTKVWMK-CUPIEXAXSA-N

