
 CHEMBL147510

122124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL147510

>  <PubChem CID>
44366059

>  <Formula>
C43H60N8O11

>  <Molecular Weight>
864.998000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-aminopentanoyl]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>
-0.700

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

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

>  <InChI Std. ID>
InChI=1S/C43H60N8O11/c1-6-23(3)36(41(59)49-34(43(61)62)20-27-22-45-30-12-9-8-11-29(27)30)51-42(60)37(24(4)7-2)50-40(58)33(21-35(54)55)48-38(56)31(13-10-18-44)47-39(57)32(46-25(5)52)19-26-14-16-28(53)17-15-26/h8-9,11-12,14-17,22-24,31-34,36-37,45,53H,6-7,10,13,18-21,44H2,1-5H3,(H,46,52)(H,47,57)(H,48,56)(H,49,59)(H,50,58)(H,51,60)(H,54,55)(H,61,62)/t23-,24-,31+,32-,33+,34+,36+,37+/m1/s1

>  <InChI Key>
HDCVHSOSPSFMCT-RNPQISIMSA-N

