(4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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

C37H43N10O8S2+ — CID 10996585

About (4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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

(4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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 (PubChem CID 10996585) has the molecular formula C37H43N10O8S2+ and a molecular weight of 819.95 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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
• PubChem CID: 10996585
• Molecular Formula: C37H43N10O8S2+
• Molecular Weight: 819.95 g/mol
• Exact Mass: 819.27
• IUPAC Name: (4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cn(CC4CNC4)c4cccnc43)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C37H42N10O8S2/c1-6-54-43-26(29-41-35(57-44-29)42-36(51)55-37(2,3)4)31(48)40-27-32(49)47-28(34(50)53-18-21-9-11-24(52-5)12-10-21)23(19-56-33(27)47)17-46-20-45(16-22-14-38-15-22)25-8-7-13-39-30(25)46/h7-13,20,22,27,33,38H,6,14-19H2,1-5H3,(H-,40,41,42,44,48,51)/p+1/b43-26-
• InChIKey: PBXHQPRYXCSNHE-SJUSNGENSA-O
• XLogP: 2.59
• TPSA: 204.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.95
LogP ≤ 5	2.59
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-(azetidin-3-ylmethyl)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?

The IUPAC name of (4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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 (CID 10996585) is (4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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.

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

The canonical SMILES for (4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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 is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cn(CC4CNC4)c4cccnc43)CSC12)c1nsc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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?

The InChIKey is PBXHQPRYXCSNHE-SJUSNGENSA-O. The full InChI is InChI=1S/C37H42N10O8S2/c1-6-54-43-26(29-41-35(57-44-29)42-36(51)55-37(2,3)4)31(48)40-27-32(49)47-28(34(50)53-18-21-9-11-24(52-5)12-10-21)23(19-56-33(27)47)17-46-20-45(16-22-14-38-15-22)25-8-7-13-39-30(25)46/h7-13,20,22,27,33,38H,6,14-19H2,1-5H3,(H-,40,41,42,44,48,51)/p+1/b43-26-.

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

(4-methoxyphenyl)methyl 3-[[1-(azetidin-3-ylmethyl)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 has a molecular weight of 819.95 g/mol, XLogP of 2.59, 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-(azetidin-3-ylmethyl)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 is sourced from PubChem (CID 10996585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).