S-azanyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxidanylidene-4-phenyl-isoquinoline-6-carbothioate

Systemtic Name: S-azanyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxidanylidene-4-phenyl-isoquinoline-6-carbothioate Openeye Name: S-amino 3-[(tert-butoxycarbonylamino)methyl]-2-isobutyl-1-oxo-4-phenyl-isoquinoline-6-carbothioate CAS Name: 3-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]-2-(2-methylpropyl)-1-oxo-4-phenyl-6-isoquinolinecarbothioic acid S-amino ester IUPAC Name: S-amino 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbothioate Traditional Name: 3-[(tert-butoxycarbonylamino)methyl]-2-isobutyl-1-keto-4-phenyl-isoquinoline-6-carbothioic acid S-amino ester Formula: C26H31N3O4S MolecularWeight: 481.60704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=C(C2=C(C1=O)C=CC(=C2)C(=O)SN)C3=CC=CC=C3)CNC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)CN1C(=C(C2=C(C1=O)C=CC(=C2)C(=O)SN)C3=CC=CC=C3)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C26H31N3O4S/c1-16(2)15-29-21(14-28-25(32)33-26(3,4)5)22(17-9-7-6-8-10-17)20-13-18(24(31)34-27)11-12-19(20)23(29)30/h6-13,16H,14-15,27H2,1-5H3,(H,28,32)