
 CHEMBL355778

 95 98  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL355778

>  <PubChem CID>
44382748

>  <Formula>
C36H47N5O7

>  <Molecular Weight>
661.800000

>  <IUPAC Name>
2-[(2S,5S)-1-[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]-3-oxo-5-(2-phenylethyl)piperazin-2-yl]acetic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CC(NC(=O)C1CC(=O)O)CCC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1C[C@@H](NC(=O)[C@@H]1CC(=O)O)CCC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C36H47N5O7/c1-22(2)17-29(34(46)41-21-25(16-15-23-11-7-6-8-12-23)38-33(45)30(41)19-31(42)43)39-32(44)28(40-35(47)48-36(3,4)5)18-24-20-37-27-14-10-9-13-26(24)27/h6-14,20,22,25,28-30,37H,15-19,21H2,1-5H3,(H,38,45)(H,39,44)(H,40,47)(H,42,43)/t25-,28-,29-,30-/m0/s1

>  <InChI Key>
GFKUUQKTBYWHFE-ABYARXGNSA-N

