
 CHEMBL320405

116119  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL320405

>  <PubChem CID>
10033396

>  <Formula>
C44H56N8O8

>  <Molecular Weight>
824.980000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <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)NC(=O)C(C)(C)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)NC(=O)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C44H56N8O8/c1-27-15-9-11-19-31(27)51-43(60)46-22-14-13-21-33(48-40(57)34(50-42(59)44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32)39(56)49-35(25-37(53)54)41(58)52(5)36(38(45)55)23-28-16-7-6-8-17-28/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,57)(H,49,56)(H,50,59)(H,53,54)(H2,46,51,60)/t33-,34-,35-,36-/m0/s1

>  <InChI Key>
COIBDTPFMDWIBS-ZYADHFCISA-N

