(4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C41H50BrN8O8S2+ — CID 91424256

About (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91424256) has the molecular formula C41H50BrN8O8S2+ and a molecular weight of 926.94 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91424256
• Molecular Formula: C41H50BrN8O8S2+
• Molecular Weight: 926.94 g/mol
• Exact Mass: 925.24
• IUPAC Name: (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)C(NC(=O)/C(=N/OC(C)(C)C)c3nc(NC(=O)OC(C)(C)C)sc3Br)C2SC1
• InChI: InChI=1S/C41H49BrN8O8S2/c1-40(2,3)57-39(54)46-38-45-29(33(42)60-38)30(47-58-41(4,5)6)34(51)44-31-35(52)50-32(37(53)56-22-24-12-14-26(55-8)15-13-24)25(23-59-36(31)50)21-49-18-9-11-27-28(49)16-20-48(27)19-10-17-43-7/h9,11-16,18,20,31,36,43H,10,17,19,21-23H2,1-8H3,(H-,44,45,46,51,54)/p+1/b47-30+
• InChIKey: YWWYUNZNBMDQAO-PVDFOBQKSA-O
• XLogP: 5.73
• TPSA: 178.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.94
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91424256) is (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)OCc2ccc(OC)cc2)N2C(=O)C(NC(=O)/C(=N/OC(C)(C)C)c3nc(NC(=O)OC(C)(C)C)sc3Br)C2SC1.

What is the InChIKey of (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YWWYUNZNBMDQAO-PVDFOBQKSA-O. The full InChI is InChI=1S/C41H49BrN8O8S2/c1-40(2,3)57-39(54)46-38-45-29(33(42)60-38)30(47-58-41(4,5)6)34(51)44-31-35(52)50-32(37(53)56-22-24-12-14-26(55-8)15-13-24)25(23-59-36(31)50)21-49-18-9-11-27-28(49)16-20-48(27)19-10-17-43-7/h9,11-16,18,20,31,36,43H,10,17,19,21-23H2,1-8H3,(H-,44,45,46,51,54)/p+1/b47-30+.

What are the key properties of (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 926.94 g/mol, XLogP of 5.73, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 7-[[(2E)-2-[5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[1-[3-(methylamino)propyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91424256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).