(4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C40H49ClN7O10S2+ — CID 59731577

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

(4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 59731577) has the molecular formula C40H49ClN7O10S2+ and a molecular weight of 887.46 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 59731577
• Molecular Formula: C40H49ClN7O10S2+
• Molecular Weight: 887.46 g/mol
• Exact Mass: 886.27
• IUPAC Name: (4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C[n+]3ccc(NC(=O)OC(C)(C)C)cc3)CSC3C(NC(=O)/C(=N\OC(C)(C)C)c4nc(NC(=O)OC(C)(C)C)sc4Cl)C(=O)N23)cc1
• InChI: InChI=1S/C40H48ClN7O10S2/c1-38(2,3)56-36(52)42-24-15-17-47(18-16-24)19-23-21-59-33-28(32(50)48(33)29(23)34(51)55-20-22-11-13-25(54-10)14-12-22)43-31(49)27(46-58-40(7,8)9)26-30(41)60-35(44-26)45-37(53)57-39(4,5)6/h11-18,28,33H,19-21H2,1-10H3,(H2,43,44,45,49,53)/p+1/b46-27-
• InChIKey: FQVIHIGASVKFEY-KOZYDRJXSA-O
• XLogP: 6.40
• TPSA: 199.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.46
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 59731577) is (4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-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-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C[n+]3ccc(NC(=O)OC(C)(C)C)cc3)CSC3C(NC(=O)/C(=N\OC(C)(C)C)c4nc(NC(=O)OC(C)(C)C)sc4Cl)C(=O)N23)cc1.

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

The InChIKey is FQVIHIGASVKFEY-KOZYDRJXSA-O. The full InChI is InChI=1S/C40H48ClN7O10S2/c1-38(2,3)56-36(52)42-24-15-17-47(18-16-24)19-23-21-59-33-28(32(50)48(33)29(23)34(51)55-20-22-11-13-25(54-10)14-12-22)43-31(49)27(46-58-40(7,8)9)26-30(41)60-35(44-26)45-37(53)57-39(4,5)6/h11-18,28,33H,19-21H2,1-10H3,(H2,43,44,45,49,53)/p+1/b46-27-.

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

(4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 887.46 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 59731577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).