
 CHEMBL3114677

105110  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3114677

>  <PubChem CID>
76332330

>  <Formula>
C39H55FN6O3S

>  <Molecular Weight>
706.966000

>  <IUPAC Name>
(2S,5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)CCN1C(SC(C1=O)CC(=O)N2CCC(CC2)N3CCC4=CC=CC=C4NC3=O)C5=C(C(=CC=C5)F)N6CCN(CC6)C(C)(C)C

>  <Isomeric SMILES>
CC(C)(C)CCN1[C@@H](S[C@H](C1=O)CC(=O)N2CCC(CC2)N3CCC4=CC=CC=C4NC3=O)C5=C(C(=CC=C5)F)N6CCN(CC6)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C39H55FN6O3S/c1-38(2,3)17-21-46-35(48)32(50-36(46)29-11-9-12-30(40)34(29)43-22-24-44(25-23-43)39(4,5)6)26-33(47)42-18-15-28(16-19-42)45-20-14-27-10-7-8-13-31(27)41-37(45)49/h7-13,28,32,36H,14-26H2,1-6H3,(H,41,49)/t32-,36-/m0/s1

>  <InChI Key>
CWVIRPPISINNPT-IKYOIFQTSA-N

