benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H26N2O7S2 — CID 88683829

About benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88683829) has the molecular formula C29H26N2O7S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88683829
• Molecular Formula: C29H26N2O7S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.12
• IUPAC Name: benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N(O)C(=O)Cc3cccs3)[C@H]2SC1
• InChI: InChI=1S/C29H26N2O7S2/c1-18(32)37-16-21-17-40-28-25(31(36)23(33)15-22-13-8-14-39-22)27(34)30(28)24(21)29(35)38-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,25-26,28,36H,15-17H2,1H3/t25?,28-/m1/s1
• InChIKey: KCPPMZRJCKGWQE-MPSNESSQSA-N
• XLogP: 3.94
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88683829) is benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N(O)C(=O)Cc3cccs3)[C@H]2SC1.

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

The InChIKey is KCPPMZRJCKGWQE-MPSNESSQSA-N. The full InChI is InChI=1S/C29H26N2O7S2/c1-18(32)37-16-21-17-40-28-25(31(36)23(33)15-22-13-8-14-39-22)27(34)30(28)24(21)29(35)38-26(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,25-26,28,36H,15-17H2,1H3/t25?,28-/m1/s1.

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

benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88683829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).