[(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide

C35H32IN2O5PS — CID 88522965

About [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide

[(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide (PubChem CID 88522965) has the molecular formula C35H32IN2O5PS and a molecular weight of 750.60 g/mol. Its IUPAC name is [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide
• PubChem CID: 88522965
• Molecular Formula: C35H32IN2O5PS
• Molecular Weight: 750.60 g/mol
• Exact Mass: 750.08
• IUPAC Name: [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide
• SMILES: COc1ccc(COC(=O)C2=C(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@@H]3C(NC=O)C(=O)N23)cc1.[I-]
• InChI: InChI=1S/C35H31N2O5PS.HI/c1-41-27-19-17-25(18-20-27)21-42-35(40)32-26(23-44-34-31(36-24-38)33(39)37(32)34)22-43(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;/h2-20,24,31,34H,21-23H2,1H3;1H/t31?,34-;/m1./s1
• InChIKey: XZUWZYKCZYNPQI-BSSZNEBISA-N
• XLogP: 1.02
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.60
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide?

The IUPAC name of [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide (CID 88522965) is [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide.

What is the SMILES notation for [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide?

The canonical SMILES for [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide is COc1ccc(COC(=O)C2=C(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CS[C@@H]3C(NC=O)C(=O)N23)cc1.[I-].

What is the InChIKey of [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide?

The InChIKey is XZUWZYKCZYNPQI-BSSZNEBISA-N. The full InChI is InChI=1S/C35H31N2O5PS.HI/c1-41-27-19-17-25(18-20-27)21-42-35(40)32-26(23-44-34-31(36-24-38)33(39)37(32)34)22-43(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;/h2-20,24,31,34H,21-23H2,1H3;1H/t31?,34-;/m1./s1.

What are the key properties of [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide?

[(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide has a molecular weight of 750.60 g/mol, XLogP of 1.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-7-formamido-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide is sourced from PubChem (CID 88522965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).