benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H25N3O7S — CID 54096359

About benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54096359) has the molecular formula C29H25N3O7S and a molecular weight of 559.60 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54096359
• Molecular Formula: C29H25N3O7S
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.14
• IUPAC Name: benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccc([N+](=O)[O-])cc3O)[C@H]2SC1
• InChI: InChI=1S/C29H25N3O7S/c1-17-16-40-28-24(30-23(34)14-20-12-13-21(32(37)38)15-22(20)33)27(35)31(28)25(17)29(36)39-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,15,24,26,28,33H,14,16H2,1H3,(H,30,34)/t24-,28-/m1/s1
• InChIKey: MXJVDELVRUVLKJ-UFHPHHKVSA-N
• XLogP: 3.85
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54096359) is benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccc([N+](=O)[O-])cc3O)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MXJVDELVRUVLKJ-UFHPHHKVSA-N. The full InChI is InChI=1S/C29H25N3O7S/c1-17-16-40-28-24(30-23(34)14-20-12-13-21(32(37)38)15-22(20)33)27(35)31(28)25(17)29(36)39-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,15,24,26,28,33H,14,16H2,1H3,(H,30,34)/t24-,28-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 559.60 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[2-(2-hydroxy-4-nitrophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54096359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).