benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H28N2O4S2 — CID 131709944

About benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131709944) has the molecular formula C33H28N2O4S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131709944
• Molecular Formula: C33H28N2O4S2
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.15
• IUPAC Name: benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC1S[C@@H]2[C@H](C(=O)Cc3ccccc3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1Cc1cccs1
• InChI: InChI=1S/C33H28N2O4S2/c34-30-25(20-24-17-10-18-40-24)28(33(38)39-29(22-13-6-2-7-14-22)23-15-8-3-9-16-23)35-31(37)27(32(35)41-30)26(36)19-21-11-4-1-5-12-21/h1-18,27,29-30,32H,19-20,34H2/t27-,30?,32-/m1/s1
• InChIKey: GFUHMTYXRLPRHI-DNXFZGKKSA-N
• XLogP: 5.51
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131709944) is benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC1S[C@@H]2[C@H](C(=O)Cc3ccccc3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1Cc1cccs1.

What is the InChIKey of benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GFUHMTYXRLPRHI-DNXFZGKKSA-N. The full InChI is InChI=1S/C33H28N2O4S2/c34-30-25(20-24-17-10-18-40-24)28(33(38)39-29(22-13-6-2-7-14-22)23-15-8-3-9-16-23)35-31(37)27(32(35)41-30)26(36)19-21-11-4-1-5-12-21/h1-18,27,29-30,32H,19-20,34H2/t27-,30?,32-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131709944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).