2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H28Cl3N3O7S — CID 12834065

About 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 12834065) has the molecular formula C24H28Cl3N3O7S and a molecular weight of 608.93 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 12834065
• Molecular Formula: C24H28Cl3N3O7S
• Molecular Weight: 608.93 g/mol
• Exact Mass: 607.07
• IUPAC Name: 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(C(NC(=O)OC(C)(C)C)C(=O)NC2C(=O)N3C(C(=O)OCC(Cl)(Cl)Cl)=CC(C)S[C@H]23)cc1
• InChI: InChI=1S/C24H28Cl3N3O7S/c1-12-10-15(21(33)36-11-24(25,26)27)30-19(32)17(20(30)38-12)28-18(31)16(29-22(34)37-23(2,3)4)13-6-8-14(35-5)9-7-13/h6-10,12,16-17,20H,11H2,1-5H3,(H,28,31)(H,29,34)/t12?,16?,17?,20-/m1/s1
• InChIKey: HXIUGFCCQIIGAJ-GSLXYAERSA-N
• XLogP: 3.85
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.93
LogP ≤ 5	3.85
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)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 12834065) is 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-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)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(C(NC(=O)OC(C)(C)C)C(=O)NC2C(=O)N3C(C(=O)OCC(Cl)(Cl)Cl)=CC(C)S[C@H]23)cc1.

What is the InChIKey of 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HXIUGFCCQIIGAJ-GSLXYAERSA-N. The full InChI is InChI=1S/C24H28Cl3N3O7S/c1-12-10-15(21(33)36-11-24(25,26)27)30-19(32)17(20(30)38-12)28-18(31)16(29-22(34)37-23(2,3)4)13-6-8-14(35-5)9-7-13/h6-10,12,16-17,20H,11H2,1-5H3,(H,28,31)(H,29,34)/t12?,16?,17?,20-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 608.93 g/mol, XLogP of 3.85, 7 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)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12834065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).