
 CHEMBL2092988

 83 87  0  0  0  0  0  0  0  0999 V2000
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    3.1775    0.1239    3.3763 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2092988

>  <PubChem CID>
70687140

>  <Formula>
C35H39FN4O4

>  <Molecular Weight>
598.719000

>  <IUPAC Name>
tert-butyl N-[(2R)-1-[(3R)-3-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CC(C2=CC=CC=C21)CC3C(=O)NC4=CC=CC=C4C(=N3)C5=CC=CC=C5F)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)C[C@H](C(=O)N1C[C@@H](C2=CC=CC=C21)CC3C(=O)NC4=CC=CC=C4C(=N3)C5=CC=CC=C5F)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C35H39FN4O4/c1-21(2)18-29(39-34(43)44-35(3,4)5)33(42)40-20-22(23-12-8-11-17-30(23)40)19-28-32(41)38-27-16-10-7-14-25(27)31(37-28)24-13-6-9-15-26(24)36/h6-17,21-22,28-29H,18-20H2,1-5H3,(H,38,41)(H,39,43)/t22-,28?,29+/m0/s1

>  <InChI Key>
BSXZEHXTYSTKIC-MVAUJPHFSA-N

