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

C24H28Cl3N3O6S — CID 70361194

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

2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70361194) has the molecular formula C24H28Cl3N3O6S and a molecular weight of 592.93 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70361194
• Molecular Formula: C24H28Cl3N3O6S
• Molecular Weight: 592.93 g/mol
• Exact Mass: 591.08
• IUPAC Name: 2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCC(C)(C)OC(=O)c1ccccc1NCC(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(C)CS[C@H]12
• InChI: InChI=1S/C24H28Cl3N3O6S/c1-5-23(3,4)36-21(33)14-8-6-7-9-15(14)28-10-16(31)29-17-19(32)30-18(13(2)11-37-20(17)30)22(34)35-12-24(25,26)27/h6-9,17,20,28H,5,10-12H2,1-4H3,(H,29,31)/t17?,20-/m1/s1
• InChIKey: SIOYWUKXQWLBRM-UUSAFJCLSA-N
• XLogP: 4.03
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.93
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70361194) is 2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-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-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(C)(C)OC(=O)c1ccccc1NCC(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(C)CS[C@H]12.

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

The InChIKey is SIOYWUKXQWLBRM-UUSAFJCLSA-N. The full InChI is InChI=1S/C24H28Cl3N3O6S/c1-5-23(3,4)36-21(33)14-8-6-7-9-15(14)28-10-16(31)29-17-19(32)30-18(13(2)11-37-20(17)30)22(34)35-12-24(25,26)27/h6-9,17,20,28H,5,10-12H2,1-4H3,(H,29,31)/t17?,20-/m1/s1.

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

2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 592.93 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70361194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).