
 CHEMBL345511

 86 91  0  0  0  0  0  0  0  0999 V2000
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    9.2096    0.8031    1.4488 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL345511

>  <PubChem CID>
44368727

>  <Formula>
C35H42N4O5

>  <Molecular Weight>
598.744000

>  <IUPAC Name>
4-[[(1R)-2-[[(2R)-2-(adamantane-2-carbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)C4C5CC6CC(C5)CC4C6

>  <Isomeric SMILES>
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)C4C5CC6CC(C5)CC4C6

>  <InChI Std. ID>
InChI=1S/C35H42N4O5/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-33(43)32-24-14-21-13-22(16-24)17-25(32)15-21)34(44)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,44)(H,38,40)(H,39,43)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1

>  <InChI Key>
DIEZJXWTECIOKW-ZABPBAJSSA-N

