benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H29FN2O6S — CID 18659190

About benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18659190) has the molecular formula C35H29FN2O6S and a molecular weight of 624.69 g/mol. Its IUPAC name is benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18659190
• Molecular Formula: C35H29FN2O6S
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.17
• IUPAC Name: benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COc3ccc(F)cc3)CS[C@@H]12
• InChI: InChI=1S/C35H29FN2O6S/c36-26-16-18-28(19-17-26)42-20-25-22-45-34-30(37-29(39)21-43-27-14-8-3-9-15-27)33(40)38(34)31(25)35(41)44-32(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-19,30,32,34H,20-22H2,(H,37,39)/t30?,34-/m0/s1
• InChIKey: VNHLOCXVSYECHA-WQMUIRCLSA-N
• XLogP: 5.27
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18659190) is benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COc3ccc(F)cc3)CS[C@@H]12.

What is the InChIKey of benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VNHLOCXVSYECHA-WQMUIRCLSA-N. The full InChI is InChI=1S/C35H29FN2O6S/c36-26-16-18-28(19-17-26)42-20-25-22-45-34-30(37-29(39)21-43-27-14-8-3-9-15-27)33(40)38(34)31(25)35(41)44-32(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-19,30,32,34H,20-22H2,(H,37,39)/t30?,34-/m0/s1.

What are the key properties of benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 624.69 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18659190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).