7-[[2-(2,2-dimethylpropanoyloxymethylsulfanyl)-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-(2,2-dimethylpropanoyloxymethylsulfanyl)-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-(2,2-dimethylpropanoyloxymethylsulfanyl)-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-[(2,2-dimethyl-1-oxopropoxy)methylthio]-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-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid Traditional Name: 6,10-diketo-7-[[3-phenyl-2-(pivaloyloxymethylthio)propanoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid Formula: C25H33N3O7S MolecularWeight: 519.61042

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H33N3O7S/c1-25(2,3)24(34)35-15-36-19(14-16-8-5-4-6-9-16)21(30)26-17-11-12-20(29)27-13-7-10-18(23(32)33)28(27)22(17)31/h4-6,8-9,17-19H,7,10-15H2,1-3H3,(H,26,30)(H,32,33)