N-[4-[2-(tert-butylcarbamoyl)phenyl]-1-naphthalen-2-ylsulfanyl-3-oxidanyl-butan-2-yl]isoquinoline-5-carboxamide

Systemtic Name: N-[4-[2-(tert-butylcarbamoyl)phenyl]-1-naphthalen-2-ylsulfanyl-3-oxidanyl-butan-2-yl]isoquinoline-5-carboxamide Openeye Name: N-[3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-1-(2-naphthylsulfanylmethyl)propyl]isoquinoline-5-carboxamide CAS Name: N-[4-[2-[(tert-butylamino)-oxomethyl]phenyl]-3-hydroxy-1-(2-naphthalenylthio)butan-2-yl]-5-isoquinolinecarboxamide IUPAC Name: N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]isoquinoline-5-carboxamide Traditional Name: N-[3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-1-[(2-naphthylthio)methyl]propyl]isoquinoline-5-carboxamide Formula: C35H35N3O3S MolecularWeight: 577.7357

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1=CC=CC=C1CC(C(CSC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC5=C4C=CN=C5)O

Isomeric SMILES

CC(C)(C)NC(=O)C1=CC=CC=C1CC(C(CSC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC5=C4C=CN=C5)O

InChI

InChI=1S/C35H35N3O3S/c1-35(2,3)38-34(41)29-13-7-6-11-25(29)20-32(39)31(22-42-27-16-15-23-9-4-5-10-24(23)19-27)37-33(40)30-14-8-12-26-21-36-18-17-28(26)30/h4-19,21,31-32,39H,20,22H2,1-3H3,(H,37,40)(H,38,41)