
 CHEMBL1793926

135138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1793926

>  <PubChem CID>
56668268

>  <Formula>
C51H67N7O10

>  <Molecular Weight>
938.136000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
10

>  <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(CC(=O)O)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C3=CC=CC=C3)C4=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](CC(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C51H67N7O10/c1-9-30(5)43(48(64)55-39(51(67)68)26-35-28-52-37-24-18-17-23-36(35)37)57-49(65)44(31(6)10-2)56-46(62)38(27-41(60)61)54-47(63)40(25-29(3)4)58(8)50(66)45(53-32(7)59)42(33-19-13-11-14-20-33)34-21-15-12-16-22-34/h11-24,28-31,38-40,42-45,52H,9-10,25-27H2,1-8H3,(H,53,59)(H,54,63)(H,55,64)(H,56,62)(H,57,65)(H,60,61)(H,67,68)/t30-,31-,38-,39-,40-,43-,44-,45-/m0/s1

>  <InChI Key>
GKTACTKOCSBPJR-KUIIPSLPSA-N

