methyl 4-methylsulfanyl-2-[[2-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[2-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[2-[2-oxo-2-(2-sulfanylethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate CAS Name: 2-[[[2-[2-(2-mercaptoethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[2-[2-oxo-2-(2-sulfanylethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoate Traditional Name: 2-[[2-[2-keto-2-(2-mercaptoethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C20H29N3O4S2 MolecularWeight: 439.59196

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1CC2=CC=CC=C2CN1CC(=O)NCCS

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1CC2=CC=CC=C2CN1CC(=O)NCCS

InChI

InChI=1S/C20H29N3O4S2/c1-27-20(26)16(7-10-29-2)22-19(25)17-11-14-5-3-4-6-15(14)12-23(17)13-18(24)21-8-9-28/h3-6,16-17,28H,7-13H2,1-2H3,(H,21,24)(H,22,25)