(6S,7S)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-cyclopentyloxyimino-ethanoyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxidanylidene-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide

Systemtic Name: (6S,7S)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-cyclopentyloxyimino-ethanoyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxidanylidene-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxidanylidene-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide Openeye Name: (6S,7S)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(cyclopentoxyimino)acetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxo-ethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide CAS Name: (6S,7S)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-cyclopentyloxyimino-1-oxoethyl]amino]-3-[[[1-[2-(tert-butylamino)-2-oxoethyl]-4-pyridin-1-iumyl]thio]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide IUPAC Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide Traditional Name: (6S,7S)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-cyclopentyloximino-acetyl]amino]-3-[[[1-[2-(tert-butylamino)-2-keto-ethyl]pyridin-1-ium-4-yl]thio]methyl]-8-keto-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide Formula: C29H36BrN7O7S2 MolecularWeight: 738.67284

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[N+]1=CC=C(C=C1)SCC2=C(N3C(CO2)C(C3=O)NC(=O)C(=NOC4CCCC4)C5=CSC(=N5)N)C(=O)O.[Br-]

Isomeric SMILES

CC(C)(C)NC(=O)C[N+]1=CC=C(C=C1)SCC2=C(N3[C@H](CO2)[C@@H](C3=O)NC(=O)/C(=N\OC4CCCC4)/C5=CSC(=N5)N)C(=O)O.[Br-]

InChI

InChI=1S/C29H35N7O7S2.BrH/c1-29(2,3)33-21(37)12-35-10-8-17(9-11-35)44-15-20-24(27(40)41)36-19(13-42-20)23(26(36)39)32-25(38)22(18-14-45-28(30)31-18)34-43-16-6-4-5-7-16;/h8-11,14,16,19,23H,4-7,12-13,15H2,1-3H3,(H4-,30,31,32,33,37,38,40,41);1H/b34-22-;/t19-,23+;/m1./s1