(4-methoxyphenyl)methyl 3-[[1-[(2S)-2-azanylpropyl]imidazo[4,5-b]pyridin-3-ium-3-yl]methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide

Systemtic Name: (4-methoxyphenyl)methyl 3-[[1-[(2S)-2-azanylpropyl]imidazo[4,5-b]pyridin-3-ium-3-yl]methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide Openeye Name: (4-methoxyphenyl)methyl 3-[[1-[(2S)-2-aminopropyl]imidazo[4,5-b]pyridin-3-ium-3-yl]methyl]-7-[[(2Z)-2-[5-(tert-butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide CAS Name: 3-[[1-[(2S)-2-aminopropyl]-3-imidazo[4,5-b]pyridin-3-iumyl]methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1,2,4-thiadiazol-3-yl]-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester bromide IUPAC Name: (4-methoxyphenyl)methyl 3-[[1-[(2S)-2-aminopropyl]imidazo[4,5-b]pyridin-3-ium-3-yl]methyl]-7-[[(2Z)-2-ethoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide Traditional Name: 3-[[1-[(2S)-2-aminopropyl]imidazo[4,5-b]pyridin-3-ium-3-yl]methyl]-7-[[(2Z)-2-[5-(tert-butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-ethyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid p-anisyl ester bromide Formula: C36H43BrN10O8S2 MolecularWeight: 887.82282

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Descriptors Computed from Structure

Canonical SMILES:

CCON=C(C1=NSC(=N1)NC(=O)OC(C)(C)C)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CN(C5=C4N=CC=C5)CC(C)N)C(=O)OCC6=CC=C(C=C6)OC.[Br-]

Isomeric SMILES

CCO/N=C(/C1=NSC(=N1)NC(=O)OC(C)(C)C)\C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CN(C5=C4N=CC=C5)C[C@H](C)N)C(=O)OCC6=CC=C(C=C6)OC.[Br-]

InChI

InChI=1S/C36H42N10O8S2.BrH/c1-7-53-42-25(28-40-34(56-43-28)41-35(50)54-36(3,4)5)30(47)39-26-31(48)46-27(33(49)52-17-21-10-12-23(51-6)13-11-21)22(18-55-32(26)46)16-45-19-44(15-20(2)37)24-9-8-14-38-29(24)45;/h8-14,19-20,26,32H,7,15-18,37H2,1-6H3,(H-,39,40,41,43,47,50);1H/b42-25-;/t20-,26?,32?;/m0./s1