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

C26H25BrN2O5S2 — CID 131713143

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

benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131713143) has the molecular formula C26H25BrN2O5S2 and a molecular weight of 589.53 g/mol. Its IUPAC name is benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131713143
• Molecular Formula: C26H25BrN2O5S2
• Molecular Weight: 589.53 g/mol
• Exact Mass: 588.04
• IUPAC Name: benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CSCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)CC(=O)CBr)[C@H]2SC1
• InChI: InChI=1S/C26H25BrN2O5S2/c1-35-14-18-15-36-25-21(28-20(31)12-19(30)13-27)24(32)29(25)22(18)26(33)34-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21,23,25H,12-15H2,1H3,(H,28,31)/t21?,25-/m1/s1
• InChIKey: YQYJVLAHNRSROG-UIDYPRJRSA-N
• XLogP: 3.69
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131713143) is benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-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-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)CC(=O)CBr)[C@H]2SC1.

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

The InChIKey is YQYJVLAHNRSROG-UIDYPRJRSA-N. The full InChI is InChI=1S/C26H25BrN2O5S2/c1-35-14-18-15-36-25-21(28-20(31)12-19(30)13-27)24(32)29(25)22(18)26(33)34-23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21,23,25H,12-15H2,1H3,(H,28,31)/t21?,25-/m1/s1.

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

benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 589.53 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[(4-bromo-3-oxobutanoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131713143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).