6-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-5,9-bis(oxidanylidene)-1,2,3,6,7,8-hexahydropyrazolo[1,2-a][1,2]diazepine-3-carboxylic acid

Systemtic Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-5,9-bis(oxidanylidene)-1,2,3,6,7,8-hexahydropyrazolo[1,2-a][1,2]diazepine-3-carboxylic acid Openeye Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid CAS Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-[(2,2-dimethyl-1-oxopropoxy)methylthio]-1-oxopropyl]amino]-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid IUPAC Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)propanoyl]amino]-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid Traditional Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-(pivaloyloxymethylthio)propanoyl]amino]-5,9-diketo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid Formula: C25H31N3O9S MolecularWeight: 549.59334

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)OCSC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CCC(=O)N4CCC(N4C3=O)C(=O)O

Isomeric SMILES

CC(C)(C)C(=O)OCSC(CC1=CC2=C(C=C1)OCO2)C(=O)NC3CCC(=O)N4CCC(N4C3=O)C(=O)O

InChI

InChI=1S/C25H31N3O9S/c1-25(2,3)24(34)37-13-38-19(11-14-4-6-17-18(10-14)36-12-35-17)21(30)26-15-5-7-20(29)27-9-8-16(23(32)33)28(27)22(15)31/h4,6,10,15-16,19H,5,7-9,11-13H2,1-3H3,(H,26,30)(H,32,33)