(4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H37N6O9S2+ — CID 59914710

About (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 59914710) has the molecular formula C36H37N6O9S2+ and a molecular weight of 761.86 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 59914710
• Molecular Formula: C36H37N6O9S2+
• Molecular Weight: 761.86 g/mol
• Exact Mass: 761.21
• IUPAC Name: (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(CC(=O)OC(C)(C)C)C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3ccc(-c4csc(C(=O)NC#N)c4)cc3)CSC12
• InChI: InChI=1S/C36H36N6O9S2/c1-36(2,3)51-28(43)15-26(40-49-5)31(44)39-29-33(46)42-30(35(47)50-17-21-6-8-25(48-4)9-7-21)24(19-53-34(29)42)16-41-12-10-22(11-13-41)23-14-27(52-18-23)32(45)38-20-37/h6-14,18,29,34H,15-17,19H2,1-5H3,(H-,38,39,44,45)/p+1
• InChIKey: UYCBMKRNKXYZCM-UHFFFAOYSA-O
• XLogP: 3.05
• TPSA: 189.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.86
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 59914710) is (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]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-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(CC(=O)OC(C)(C)C)C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3ccc(-c4csc(C(=O)NC#N)c4)cc3)CSC12.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UYCBMKRNKXYZCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H36N6O9S2/c1-36(2,3)51-28(43)15-26(40-49-5)31(44)39-29-33(46)42-30(35(47)50-17-21-6-8-25(48-4)9-7-21)24(19-53-34(29)42)16-41-12-10-22(11-13-41)23-14-27(52-18-23)32(45)38-20-37/h6-14,18,29,34H,15-17,19H2,1-5H3,(H-,38,39,44,45)/p+1.

What are the key properties of (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 761.86 g/mol, XLogP of 3.05, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[[4-[5-(cyanocarbamoyl)thiophen-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[2-methoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 59914710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).