benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

About benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 70524288) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name	benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID	70524288
Molecular Formula	C31H28N2O6S
Molecular Weight	556.64 g/mol
Exact Mass	556.17
IUPAC Name	benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	CC(=O)O/C=C1/CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
InChI	InChI=1S/C31H28N2O6S/c1-20(34)38-18-24-19-40-30-26(32-25(35)17-21-11-5-2-6-12-21)29(36)33(30)27(24)31(37)39-28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,26-28,30H,17,19H2,1H3,(H,32,35)/b24-18-/t26?,27?,30-/m1/s1
InChIKey	JGSIJMKGAQZHIJ-XWEDMQAZSA-N
XLogP	3.78
TPSA	102.01 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 70524288) is benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(=O)O/C=C1/CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is JGSIJMKGAQZHIJ-XWEDMQAZSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-20(34)38-18-24-19-40-30-26(32-25(35)17-21-11-5-2-6-12-21)29(36)33(30)27(24)31(37)39-28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,26-28,30H,17,19H2,1H3,(H,32,35)/b24-18-/t26?,27?,30-/m1/s1.

What are the key properties of benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 70524288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).