
 CHEMBL265116

133137  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL265116

>  <PubChem CID>
44327903

>  <Formula>
C53H63N7O10

>  <Molecular Weight>
958.126000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C4=CC=CC=C4)C5=CC=CC=C5)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](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C53H63N7O10/c1-6-32(4)46(51(67)59-43(53(69)70)28-37-30-54-39-25-17-16-24-38(37)39)60-50(66)41(27-34-18-10-7-11-19-34)56-49(65)42(29-44(62)63)57-48(64)40(26-31(2)3)58-52(68)47(55-33(5)61)45(35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-25,30-32,40-43,45-47,54H,6,26-29H2,1-5H3,(H,55,61)(H,56,65)(H,57,64)(H,58,68)(H,59,67)(H,60,66)(H,62,63)(H,69,70)/t32-,40-,41-,42-,43-,46-,47-/m0/s1

>  <InChI Key>
BMROGBGRQLVZIB-UJGVUKHOSA-N

