(4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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

C35H41BrN10O8S2 — CID 10898219

About (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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

(4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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 (PubChem CID 10898219) has the molecular formula C35H41BrN10O8S2 and a molecular weight of 873.81 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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
• PubChem CID: 10898219
• Molecular Formula: C35H41BrN10O8S2
• Molecular Weight: 873.81 g/mol
• Exact Mass: 872.17
• IUPAC Name: (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cccc4c3ncn4CCN)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.[Br-]
• InChI: InChI=1S/C35H40N10O8S2.BrH/c1-6-52-41-24(27-39-33(55-42-27)40-34(49)53-35(2,3)4)29(46)38-25-30(47)45-26(32(48)51-17-20-9-11-22(50-5)12-10-20)21(18-54-31(25)45)16-43-14-7-8-23-28(43)37-19-44(23)15-13-36;/h7-12,14,19,25,31H,6,13,15-18,36H2,1-5H3,(H-,38,39,40,42,46,49);1H/b41-24-
• InChIKey: WNLXQAVOOSASNY-CTURBCNXSA-N
• XLogP: -0.67
• TPSA: 218.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.81
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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?

The IUPAC name of (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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 (CID 10898219) is (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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 is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cccc4c3ncn4CCN)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.[Br-].

What is the InChIKey of (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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?

The InChIKey is WNLXQAVOOSASNY-CTURBCNXSA-N. The full InChI is InChI=1S/C35H40N10O8S2.BrH/c1-6-52-41-24(27-39-33(55-42-27)40-34(49)53-35(2,3)4)29(46)38-25-30(47)45-26(32(48)51-17-20-9-11-22(50-5)12-10-20)21(18-54-31(25)45)16-43-14-7-8-23-28(43)37-19-44(23)15-13-36;/h7-12,14,19,25,31H,6,13,15-18,36H2,1-5H3,(H-,38,39,40,42,46,49);1H/b41-24-;.

What are the key properties of (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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?

(4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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 has a molecular weight of 873.81 g/mol, XLogP of -0.67, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[[1-(2-aminoethyl)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 is sourced from PubChem (CID 10898219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).