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

Systemtic Name: 2-[[2-[(7-azanyl-3,3-dimethyl-1,2,5-dithiazocan-4-yl)carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[2-(7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[2-[(7-amino-3,3-dimethyl-1,2,5-dithiazocan-4-yl)-oxomethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-(7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-(7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(methylthio)butyric acid Formula: C23H34N4O4S3 MolecularWeight: 526.73546

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(NCC(CSS1)N)C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CCSC)C(=O)O)C

Isomeric SMILES

CC1(C(NCC(CSS1)N)C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CCSC)C(=O)O)C

InChI

InChI=1S/C23H34N4O4S3/c1-23(2)19(25-11-16(24)13-33-34-23)21(29)27-12-15-7-5-4-6-14(15)10-18(27)20(28)26-17(22(30)31)8-9-32-3/h4-7,16-19,25H,8-13,24H2,1-3H3,(H,26,28)(H,30,31)