4-[[4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxidanylidene-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxidanylidene-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid Openeye Name: 4-[[5-benzyloxycarbonyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid CAS Name: 4-[[4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid IUPAC Name: 4-[[4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid Traditional Name: 4-[[5-carbobenzoxy-2-keto-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid Formula: C33H27N3O10S MolecularWeight: 657.64658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(NC(=O)N1CC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3OS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-])C(=O)OCC5=CC=CC=C5

Isomeric SMILES

CC1=C(C(NC(=O)N1CC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3OS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-])C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C33H27N3O10S/c1-21-29(32(39)45-20-23-9-3-2-4-10-23)30(34-33(40)35(21)19-22-15-17-24(18-16-22)31(37)38)25-11-5-7-13-27(25)46-47(43,44)28-14-8-6-12-26(28)36(41)42/h2-18,30H,19-20H2,1H3,(H,34,40)(H,37,38)