benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H26N2O5S — CID 54153669

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

benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54153669) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54153669
• Molecular Formula: C25H26N2O5S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.16
• IUPAC Name: benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC(OC(C)=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](N)[C@H]2SC1
• InChI: InChI=1S/C25H26N2O5S/c1-3-19(31-15(2)28)18-14-33-24-20(26)23(29)27(24)21(18)25(30)32-22(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19-20,22,24H,3,14,26H2,1-2H3/t19?,20-,24+/m0/s1
• InChIKey: OJNFVOMNQYJPDE-YGJWIAMLSA-N
• XLogP: 3.16
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54153669) is benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(OC(C)=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](N)[C@H]2SC1.

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

The InChIKey is OJNFVOMNQYJPDE-YGJWIAMLSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-3-19(31-15(2)28)18-14-33-24-20(26)23(29)27(24)21(18)25(30)32-22(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19-20,22,24H,3,14,26H2,1-2H3/t19?,20-,24+/m0/s1.

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

benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54153669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).