[[1-[(2-methylphenyl)carbonylamino]isoquinolin-3-yl]carbonyl-(4-phenylsulfanylbutyl)amino] methanesulfonate

Systemtic Name: [[1-[(2-methylphenyl)carbonylamino]isoquinolin-3-yl]carbonyl-(4-phenylsulfanylbutyl)amino] methanesulfonate Openeye Name: [[1-[(2-methylbenzoyl)amino]isoquinoline-3-carbonyl]-(4-phenylsulfanylbutyl)amino] methanesulfonate CAS Name: methanesulfonic acid [[[1-[[(2-methylphenyl)-oxomethyl]amino]-3-isoquinolinyl]-oxomethyl]-[4-(phenylthio)butyl]amino] ester IUPAC Name: [[1-[(2-methylbenzoyl)amino]isoquinoline-3-carbonyl]-(4-phenylsulfanylbutyl)amino] methanesulfonate Traditional Name: methanesulfonic acid [[1-(o-toluoylamino)isoquinoline-3-carbonyl]-[4-(phenylthio)butyl]amino] ester Formula: C29H29N3O5S2 MolecularWeight: 563.68766

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)NC2=NC(=CC3=CC=CC=C32)C(=O)N(CCCCSC4=CC=CC=C4)OS(=O)(=O)C

Isomeric SMILES

CC1=CC=CC=C1C(=O)NC2=NC(=CC3=CC=CC=C32)C(=O)N(CCCCSC4=CC=CC=C4)OS(=O)(=O)C

InChI

InChI=1S/C29H29N3O5S2/c1-21-12-6-8-16-24(21)28(33)31-27-25-17-9-7-13-22(25)20-26(30-27)29(34)32(37-39(2,35)36)18-10-11-19-38-23-14-4-3-5-15-23/h3-9,12-17,20H,10-11,18-19H2,1-2H3,(H,30,31,33)