
 CHEMBL151361

117119  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL151361

>  <PubChem CID>
44365869

>  <Formula>
C42H56N8O11

>  <Molecular Weight>
848.955000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-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>
1.000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <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(=O)N)NC(=O)C(CC3=CC=CC=C3)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(=O)N)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C42H56N8O11/c1-6-22(3)35(40(58)48-32(42(60)61)18-26-21-44-28-16-12-11-15-27(26)28)50-41(59)36(23(4)7-2)49-39(57)31(20-34(53)54)47-38(56)30(19-33(43)52)46-37(55)29(45-24(5)51)17-25-13-9-8-10-14-25/h8-16,21-23,29-32,35-36,44H,6-7,17-20H2,1-5H3,(H2,43,52)(H,45,51)(H,46,55)(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,53,54)(H,60,61)/t22-,23-,29-,30+,31+,32+,35+,36+/m1/s1

>  <InChI Key>
IOFYRDUZVPKZHJ-OTHNWLNFSA-N

