
 CHEMBL423941

121123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL423941

>  <PubChem CID>
44365953

>  <Formula>
C43H60N8O10

>  <Molecular Weight>
848.999000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]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>
0.5

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

>  <InChI Std. ID>
InChI=1S/C43H60N8O10/c1-6-24(3)36(41(58)49-34(43(60)61)21-28-23-45-30-17-12-11-16-29(28)30)51-42(59)37(25(4)7-2)50-40(57)33(22-35(53)54)48-38(55)31(18-13-19-44)47-39(56)32(46-26(5)52)20-27-14-9-8-10-15-27/h8-12,14-17,23-25,31-34,36-37,45H,6-7,13,18-22,44H2,1-5H3,(H,46,52)(H,47,56)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,53,54)(H,60,61)/t24-,25-,31+,32-,33+,34+,36+,37+/m1/s1

>  <InChI Key>
WXVKATPLQWNUHO-PLXHBALWSA-N

