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

C29H26N2O5S — CID 57220147

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

benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 57220147) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 57220147
• Molecular Formula: C29H26N2O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.16
• IUPAC Name: benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: COC1=CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H26N2O5S/c1-35-22-18-37-28-24(30-23(32)17-19-11-5-2-6-12-19)27(33)31(28)25(22)29(34)36-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,24-26,28H,17H2,1H3,(H,30,32)/t24-,25-,28+/m1/s1
• InChIKey: PVKCQKFYJJKIJH-SKVJQKLOSA-N
• XLogP: 3.82
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 57220147) is benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is COC1=CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.

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

The InChIKey is PVKCQKFYJJKIJH-SKVJQKLOSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-35-22-18-37-28-24(30-23(32)17-19-11-5-2-6-12-19)27(33)31(28)25(22)29(34)36-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,24-26,28H,17H2,1H3,(H,30,32)/t24-,25-,28+/m1/s1.

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

benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 57220147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).