benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C35H31N3O4S — CID 70387878

About benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70387878) has the molecular formula C35H31N3O4S and a molecular weight of 589.72 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70387878
• Molecular Formula: C35H31N3O4S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.20
• IUPAC Name: benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2CC(C=Cc3cccnc3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
• InChI: InChI=1S/C35H31N3O4S/c39-29(21-25-11-4-1-5-12-25)37-30-32(40)38-23-35(24-43-33(30)38,19-18-26-13-10-20-36-22-26)34(41)42-31(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-20,22,30-31,33H,21,23-24H2,(H,37,39)/t30?,33-,35?/m1/s1
• InChIKey: VGYXCQGPGTWWKU-WOUMMAHTSA-N
• XLogP: 5.06
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70387878) is benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2CC(C=Cc3cccnc3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is VGYXCQGPGTWWKU-WOUMMAHTSA-N. The full InChI is InChI=1S/C35H31N3O4S/c39-29(21-25-11-4-1-5-12-25)37-30-32(40)38-23-35(24-43-33(30)38,19-18-26-13-10-20-36-22-26)34(41)42-31(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-20,22,30-31,33H,21,23-24H2,(H,37,39)/t30?,33-,35?/m1/s1.

What are the key properties of benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 589.72 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70387878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).