(4-methoxyphenyl)methyl 3-[[1-[3-[bis(azanyl)methylideneamino]propyl]imidazo[4,5-b]pyridin-4-ium-4-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-[3-[bis(azanyl)methylideneamino]propyl]imidazo[4,5-b]pyridin-4-ium-4-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 7-[[(2Z)-2-[5-(tert-butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-ethoxyimino-acetyl]amino]-3-[[1-(3-guanidinopropyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide CAS Name: 3-[[1-[3-(diaminomethylideneamino)propyl]-4-imidazo[4,5-b]pyridin-4-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-[3-(diaminomethylideneamino)propyl]imidazo[4,5-b]pyridin-4-ium-4-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: 7-[[(2Z)-2-[5-(tert-butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-ethyloximino-acetyl]amino]-3-[[1-(3-guanidinopropyl)imidazo[4,5-b]pyridin-4-ium-4-yl]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid p-anisyl ester bromide Formula: C37H45BrN12O8S2 MolecularWeight: 929.8628

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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=CC=CC5=C4N=CN5CCCN=C(N)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=CC=CC5=C4N=CN5CCCN=C(N)N)C(=O)OCC6=CC=C(C=C6)OC.[Br-]

InChI

InChI=1S/C37H44N12O8S2.BrH/c1-6-56-45-25(28-43-35(59-46-28)44-36(53)57-37(2,3)4)30(50)42-26-31(51)49-27(33(52)55-18-21-10-12-23(54-5)13-11-21)22(19-58-32(26)49)17-47-15-7-9-24-29(47)41-20-48(24)16-8-14-40-34(38)39;/h7,9-13,15,20,26,32H,6,8,14,16-19H2,1-5H3,(H5-,38,39,40,42,43,44,46,50,53);1H/b45-25-;