methyl 2-[[2-[(7-azanyl-1,2,5-dithiazocan-4-yl)carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[[2-[(7-azanyl-1,2,5-dithiazocan-4-yl)carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[2-[(7-amino-1,2,5-dithiazocan-4-yl)-oxomethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C22H32N4O4S3 MolecularWeight: 512.70888

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1CC2=CC=CC=C2CN1C(=O)C3CSSCC(CN3)N

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1CC2=CC=CC=C2CN1C(=O)C3CSSCC(CN3)N

InChI

InChI=1S/C22H32N4O4S3/c1-30-22(29)17(7-8-31-2)25-20(27)19-9-14-5-3-4-6-15(14)11-26(19)21(28)18-13-33-32-12-16(23)10-24-18/h3-6,16-19,24H,7-13,23H2,1-2H3,(H,25,27)