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

C28H26N2O5S — CID 70524239

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

benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70524239) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70524239
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2CC(O)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
• InChI: InChI=1S/C28H26N2O5S/c31-22(16-19-10-4-1-5-11-19)29-23-25(32)30-17-28(34,18-36-26(23)30)27(33)35-24(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,23-24,26,34H,16-18H2,(H,29,31)/t23?,26-,28?/m1/s1
• InChIKey: UOXJBLQYLHGRGM-KJIXGKQBSA-N
• XLogP: 2.69
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70524239) is benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2CC(O)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12.

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

The InChIKey is UOXJBLQYLHGRGM-KJIXGKQBSA-N. The full InChI is InChI=1S/C28H26N2O5S/c31-22(16-19-10-4-1-5-11-19)29-23-25(32)30-17-28(34,18-36-26(23)30)27(33)35-24(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,23-24,26,34H,16-18H2,(H,29,31)/t23?,26-,28?/m1/s1.

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

benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70524239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).