
 CHEMBL319913

119122  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL319913

>  <PubChem CID>
10350551

>  <Formula>
C45H58N8O8

>  <Molecular Weight>
839.007000

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

>  <XlogP>
4.2

>  <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)CC(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)CC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C45H58N8O8/c1-28-15-9-11-19-32(28)52-44(61)47-22-14-13-21-34(41(58)51-36(25-39(55)56)43(60)53(5)37(40(46)57)23-29-16-7-6-8-17-29)50-42(59)35(49-38(54)26-45(2,3)4)24-30-27-48-33-20-12-10-18-31(30)33/h6-12,15-20,27,34-37,48H,13-14,21-26H2,1-5H3,(H2,46,57)(H,49,54)(H,50,59)(H,51,58)(H,55,56)(H2,47,52,61)/t34-,35-,36-,37-/m0/s1

>  <InChI Key>
CITGVGHWOPZVLZ-BQYLNSIHSA-N

