benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C28H24N2O6S — CID 90999357

About benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 90999357) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 90999357
• Molecular Formula: C28H24N2O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.14
• IUPAC Name: benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CC(=O)N(Oc1ccccc1)[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(=O)CS[C@H]12
• InChI: InChI=1S/C28H24N2O6S/c1-18(31)30(36-21-15-9-4-10-16-21)24-26(33)29-23(22(32)17-37-27(24)29)28(34)35-25(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,23-25,27H,17H2,1H3/t23?,24-,27-/m1/s1
• InChIKey: NWWVDSTZKREKPK-XBAMXDLOSA-N
• XLogP: 3.38
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 90999357) is benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(=O)N(Oc1ccccc1)[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(=O)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is NWWVDSTZKREKPK-XBAMXDLOSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-18(31)30(36-21-15-9-4-10-16-21)24-26(33)29-23(22(32)17-37-27(24)29)28(34)35-25(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,23-25,27H,17H2,1H3/t23?,24-,27-/m1/s1.

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

benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[acetyl(phenoxy)amino]-3,8-dioxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 90999357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).