7-[[2-[4-[[2-azanyl-3-(diphenylmethyl)oxy-3-oxidanylidene-propoxy]carbonylamino]phenyl]-2-sulfo-ethanoyl]amino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[2-[4-[[2-azanyl-3-(diphenylmethyl)oxy-3-oxidanylidene-propoxy]carbonylamino]phenyl]-2-sulfo-ethanoyl]amino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-[4-[(2-amino-3-benzhydryloxy-3-oxo-propoxy)carbonylamino]phenyl]-2-sulfo-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[4-[[[2-amino-3-(diphenylmethyl)oxy-3-oxopropoxy]-oxomethyl]amino]phenyl]-1-oxo-2-sulfoethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-[4-[(2-amino-3-benzhydryloxy-3-oxopropoxy)carbonylamino]phenyl]-2-sulfoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-[4-[(2-amino-3-benzhydryloxy-3-keto-propoxy)carbonylamino]phenyl]-2-sulfo-acetyl]amino]-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C35H34N8O11S3 MolecularWeight: 838.88646

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)NC(=O)OCC(C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)N)S(=O)(=O)O)SC2)C(=O)O

Isomeric SMILES

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)NC(=O)OCC(C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)N)S(=O)(=O)O)SC2)C(=O)O

InChI

InChI=1S/C35H34N8O11S3/c1-42-34(39-40-41-42)56-18-22-17-55-31-25(30(45)43(31)26(22)32(46)47)38-29(44)28(57(50,51)52)21-12-14-23(15-13-21)37-35(49)53-16-24(36)33(48)54-27(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,24-25,27-28,31H,16-18,36H2,1H3,(H,37,49)(H,38,44)(H,46,47)(H,50,51,52)