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

Systemtic Name: 2-[[2-[(7-azanyl-1,2,5-dithiazocan-4-yl)carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: 2-[[[2-[(7-amino-1,2,5-dithiazocan-4-yl)-oxomethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid Traditional Name: 2-[[2-(7-amino-1,2,5-dithiazocane-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methyl-valeric acid Formula: C22H32N4O4S2 MolecularWeight: 480.64388

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H32N4O4S2/c1-13(2)7-17(22(29)30)25-20(27)19-8-14-5-3-4-6-15(14)10-26(19)21(28)18-12-32-31-11-16(23)9-24-18/h3-6,13,16-19,24H,7-12,23H2,1-2H3,(H,25,27)(H,29,30)