7-[(2-ethanoylsulfanyl-3-phenyl-propanoyl)amino]-6,10-bis(oxidanylidene)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepine-4-carboxylic acid

Systemtic Name: 7-[(2-ethanoylsulfanyl-3-phenyl-propanoyl)amino]-6,10-bis(oxidanylidene)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepine-4-carboxylic acid Openeye Name: 7-[(2-acetylsulfanyl-3-phenyl-propanoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid CAS Name: 7-[[2-(acetylthio)-1-oxo-3-phenylpropyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid IUPAC Name: 7-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid Traditional Name: 7-[[2-(acetylthio)-3-phenyl-propanoyl]amino]-6,10-diketo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid Formula: C21H25N3O6S MolecularWeight: 447.5047

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC(CC1=CC=CC=C1)C(=O)NC2CCC(=O)N3CCCC(N3C2=O)C(=O)O

Isomeric SMILES

CC(=O)SC(CC1=CC=CC=C1)C(=O)NC2CCC(=O)N3CCCC(N3C2=O)C(=O)O

InChI

InChI=1S/C21H25N3O6S/c1-13(25)31-17(12-14-6-3-2-4-7-14)19(27)22-15-9-10-18(26)23-11-5-8-16(21(29)30)24(23)20(15)28/h2-4,6-7,15-17H,5,8-12H2,1H3,(H,22,27)(H,29,30)