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

C25H26N2O4S2 — CID 54554456

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

benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54554456) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54554456
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SCC3CCCO3)CS[C@@H]12
• InChI: InChI=1S/C25H26N2O4S2/c26-20-23(28)27-21(19(15-33-24(20)27)32-14-18-12-7-13-30-18)25(29)31-22(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18,20,22,24H,7,12-15,26H2/t18?,20?,24-/m0/s1
• InChIKey: ZMEJJLDVUVVCTG-IWRZYZMASA-N
• XLogP: 3.69
• TPSA: 81.86 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	482.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54554456) is benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SCC3CCCO3)CS[C@@H]12.

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

The InChIKey is ZMEJJLDVUVVCTG-IWRZYZMASA-N. The full InChI is InChI=1S/C25H26N2O4S2/c26-20-23(28)27-21(19(15-33-24(20)27)32-14-18-12-7-13-30-18)25(29)31-22(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18,20,22,24H,7,12-15,26H2/t18?,20?,24-/m0/s1.

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

benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54554456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).