[(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium

C38H38N2O5PS+ — CID 88802327

About [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium

[(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium (PubChem CID 88802327) has the molecular formula C38H38N2O5PS+ and a molecular weight of 665.77 g/mol. Its IUPAC name is [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium.

Molecular Properties

• Compound Name: [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium
• PubChem CID: 88802327
• Molecular Formula: C38H38N2O5PS+
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.22
• IUPAC Name: [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium
• SMILES: CC(C)(C)OC(=O)C1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CS[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
• InChI: InChI=1S/C38H37N2O5PS/c1-38(2,3)45-37(43)34-27(26-47-36-33(35(42)40(34)36)39-32(41)24-44-28-16-8-4-9-17-28)25-46(29-18-10-5-11-19-29,30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-23,33,36H,24-26H2,1-3H3/p+1/t33-,36+/m1/s1
• InChIKey: IAMYURASGMKSRF-ILFWFZRHSA-O
• XLogP: 5.06
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium?

The IUPAC name of [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium (CID 88802327) is [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium.

What is the SMILES notation for [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium?

The canonical SMILES for [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium is CC(C)(C)OC(=O)C1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CS[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12.

What is the InChIKey of [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium?

The InChIKey is IAMYURASGMKSRF-ILFWFZRHSA-O. The full InChI is InChI=1S/C38H37N2O5PS/c1-38(2,3)45-37(43)34-27(26-47-36-33(35(42)40(34)36)39-32(41)24-44-28-16-8-4-9-17-28)25-46(29-18-10-5-11-19-29,30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-23,33,36H,24-26H2,1-3H3/p+1/t33-,36+/m1/s1.

What are the key properties of [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium?

[(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium has a molecular weight of 665.77 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 88802327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).