2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H23Cl3N2O6S — CID 150439226

About 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 150439226) has the molecular formula C26H23Cl3N2O6S and a molecular weight of 597.90 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 150439226
• Molecular Formula: C26H23Cl3N2O6S
• Molecular Weight: 597.90 g/mol
• Exact Mass: 596.03
• IUPAC Name: 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)C(C(=O)OCc3ccccc3)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C26H23Cl3N2O6S/c1-15-13-38-23-19(22(33)31(23)20(15)25(35)37-14-26(27,28)29)30-21(32)18(17-10-6-3-7-11-17)24(34)36-12-16-8-4-2-5-9-16/h2-11,18-19,23H,12-14H2,1H3,(H,30,32)/t18?,19?,23-/m1/s1
• InChIKey: HLKKOQNWXMLCFE-MTNXOHHFSA-N
• XLogP: 4.10
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.90
LogP ≤ 5	4.10
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 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 150439226) is 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)C(C(=O)OCc3ccccc3)c3ccccc3)[C@H]2SC1.

What is the InChIKey of 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HLKKOQNWXMLCFE-MTNXOHHFSA-N. The full InChI is InChI=1S/C26H23Cl3N2O6S/c1-15-13-38-23-19(22(33)31(23)20(15)25(35)37-14-26(27,28)29)30-21(32)18(17-10-6-3-7-11-17)24(34)36-12-16-8-4-2-5-9-16/h2-11,18-19,23H,12-14H2,1H3,(H,30,32)/t18?,19?,23-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 597.90 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 150439226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).