
 CHEMBL415762

 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415762

>  <PubChem CID>
10721589

>  <Formula>
C27H37N5O6S

>  <Molecular Weight>
559.682000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-(azepan-1-ylsulfonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NS(=O)(=O)N4CCCCCC4)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N4CCCCCC4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H37N5O6S/c1-17(2)14-22(31-39(36,37)32-12-8-4-5-9-13-32)25(33)29-23(26-30-24(27(34)35)18(3)38-26)15-19-16-28-21-11-7-6-10-20(19)21/h6-7,10-11,16-17,22-23,28,31H,4-5,8-9,12-15H2,1-3H3,(H,29,33)(H,34,35)/t22-,23+/m0/s1

>  <InChI Key>
CYQSEDKCFQASLU-XZOQPEGZSA-N

