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

Systemtic Name: 4-methylsulfanyl-2-[[2-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[[2-[2-oxo-2-(2-sulfanylethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid CAS Name: 2-[[[2-[2-(2-mercaptoethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 4-methylsulfanyl-2-[[2-[2-oxo-2-(2-sulfanylethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid Traditional Name: 2-[[2-[2-keto-2-(2-mercaptoethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(methylthio)butyric acid Formula: C19H27N3O4S2 MolecularWeight: 425.56538

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1CC2=CC=CC=C2CN1CC(=O)NCCS

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1CC2=CC=CC=C2CN1CC(=O)NCCS

InChI

InChI=1S/C19H27N3O4S2/c1-28-9-6-15(19(25)26)21-18(24)16-10-13-4-2-3-5-14(13)11-22(16)12-17(23)20-7-8-27/h2-5,15-16,27H,6-12H2,1H3,(H,20,23)(H,21,24)(H,25,26)