benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H29N3O6S — CID 15384987

About benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15384987) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 15384987
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(=O)N3CCCCC3)CS[C@H]12
• InChI: InChI=1S/C28H29N3O6S/c32-18-29-22-25(33)31-23(21(17-38-26(22)31)16-36-28(35)30-14-8-3-9-15-30)27(34)37-24(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-2,4-7,10-13,18,22,24,26H,3,8-9,14-17H2,(H,29,32)/t22?,26-/m1/s1
• InChIKey: XKCGCPSAGPKQRI-ZWAGFTRDSA-N
• XLogP: 3.23
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15384987) is benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(=O)N3CCCCC3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XKCGCPSAGPKQRI-ZWAGFTRDSA-N. The full InChI is InChI=1S/C28H29N3O6S/c32-18-29-22-25(33)31-23(21(17-38-26(22)31)16-36-28(35)30-14-8-3-9-15-30)27(34)37-24(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-2,4-7,10-13,18,22,24,26H,3,8-9,14-17H2,(H,29,32)/t22?,26-/m1/s1.

What are the key properties of benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-formamido-8-oxo-3-(piperidine-1-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15384987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).