2-[[2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenyl-propanoyl]amino]-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid

Systemtic Name: 2-[[2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenyl-propanoyl]amino]-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Openeye Name: 2-[[2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenyl-propanoyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid CAS Name: 2-[[2-[(2,2-dimethyl-1-oxopropoxy)methylthio]-1-oxo-3-phenylpropyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid IUPAC Name: 2-[[2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Traditional Name: 3-keto-2-[[3-phenyl-2-(pivaloyloxymethylthio)propanoyl]amino]-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Formula: C23H31N3O6S MolecularWeight: 477.57374

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)OCSC(CC1=CC=CC=C1)C(=O)NC2CN3CCCC(N3C2=O)C(=O)O

Isomeric SMILES

CC(C)(C)C(=O)OCSC(CC1=CC=CC=C1)C(=O)NC2CN3CCCC(N3C2=O)C(=O)O

InChI

InChI=1S/C23H31N3O6S/c1-23(2,3)22(31)32-14-33-18(12-15-8-5-4-6-9-15)19(27)24-16-13-25-11-7-10-17(21(29)30)26(25)20(16)28/h4-6,8-9,16-18H,7,10-14H2,1-3H3,(H,24,27)(H,29,30)