
 CHEMBL450628

 67 70  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL450628

>  <PubChem CID>
11752174

>  <Formula>
C27H31N5O4

>  <Molecular Weight>
489.576000

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

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C27H31N5O4/c1-18-16-19(2)30-26(29-18)36-24(25(34)35)27(20-10-6-5-7-11-20)21-12-8-9-13-22(21)32(15-14-31(3)4)23(33)17-28-27/h5-13,16,24,28H,14-15,17H2,1-4H3,(H,34,35)/t24-,27+/m1/s1

>  <InChI Key>
ARRVINKHLMOECL-SQHAQQRYSA-N

