benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H24BrN3O6S — CID 131713160

About benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131713160) has the molecular formula C27H24BrN3O6S and a molecular weight of 598.48 g/mol. Its IUPAC name is benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131713160
• Molecular Formula: C27H24BrN3O6S
• Molecular Weight: 598.48 g/mol
• Exact Mass: 597.06
• IUPAC Name: benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOC)C(=O)CBr)[C@H]2SC1
• InChI: InChI=1S/C27H24BrN3O6S/c1-3-16-15-38-26-21(29-24(33)20(30-36-2)19(32)14-28)25(34)31(26)22(16)27(35)37-23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,21,23,26H,1,14-15H2,2H3,(H,29,33)/t21?,26-/m1/s1
• InChIKey: VTLOWXSMVHNAHE-ZTDHTWSHSA-N
• XLogP: 3.13
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131713160) is benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOC)C(=O)CBr)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VTLOWXSMVHNAHE-ZTDHTWSHSA-N. The full InChI is InChI=1S/C27H24BrN3O6S/c1-3-16-15-38-26-21(29-24(33)20(30-36-2)19(32)14-28)25(34)31(26)22(16)27(35)37-23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h3-13,21,23,26H,1,14-15H2,2H3,(H,29,33)/t21?,26-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 598.48 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131713160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).