
 CHEMBL96114

 72 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL96114

>  <PubChem CID>
11410074

>  <Formula>
C32H32N4O4

>  <Molecular Weight>
536.632000

>  <IUPAC Name>
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(3-phenylpropyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NC(=N1)OC(C(=O)O)C2(C3=CC=CC=C3N(C(=O)CN2)CCCC4=CC=CC=C4)C5=CC=CC=C5)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)O[C@H](C(=O)O)[C@@]2(C3=CC=CC=C3N(C(=O)CN2)CCCC4=CC=CC=C4)C5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C32H32N4O4/c1-22-20-23(2)35-31(34-22)40-29(30(38)39)32(25-15-7-4-8-16-25)26-17-9-10-18-27(26)36(28(37)21-33-32)19-11-14-24-12-5-3-6-13-24/h3-10,12-13,15-18,20,29,33H,11,14,19,21H2,1-2H3,(H,38,39)/t29-,32+/m1/s1

>  <InChI Key>
AXVBSGVXXMZTEC-PPTMTGTBSA-N

