[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium

About [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium

[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium (PubChem CID 131710536) has the molecular formula C45H38N2O4PS2+ and a molecular weight of 765.92 g/mol. Its IUPAC name is [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name	[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium
PubChem CID	131710536
Molecular Formula	C45H38N2O4PS2+
Molecular Weight	765.92 g/mol
Exact Mass	765.20
IUPAC Name	[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium
SMILES	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)=CS[C@H]12
InChI	InChI=1S/C45H37N2O4PS2/c48-39(29-38-27-16-28-53-38)46-40-43(49)47-41(45(50)51-42(32-17-6-1-7-18-32)33-19-8-2-9-20-33)34(31-54-44(40)47)30-52(35-21-10-3-11-22-35,36-23-12-4-13-24-36)37-25-14-5-15-26-37/h1-28,31,40-42,44H,29-30H2/p+1/t40-,41?,44-/m1/s1
InChIKey	VCHGMUNNCPQLEQ-GFBXGUEKSA-O
XLogP	7.27
TPSA	75.71 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium (CID 131710536) is [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium.

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

The canonical SMILES for [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)=CS[C@H]12.

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

The InChIKey is VCHGMUNNCPQLEQ-GFBXGUEKSA-O. The full InChI is InChI=1S/C45H37N2O4PS2/c48-39(29-38-27-16-28-53-38)46-40-43(49)47-41(45(50)51-42(32-17-6-1-7-18-32)33-19-8-2-9-20-33)34(31-54-44(40)47)30-52(35-21-10-3-11-22-35,36-23-12-4-13-24-36)37-25-14-5-15-26-37/h1-28,31,40-42,44H,29-30H2/p+1/t40-,41?,44-/m1/s1.

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

[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium has a molecular weight of 765.92 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-en-3-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 131710536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).