(6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H29Cl3N2O9S — CID 18595329

About (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18595329) has the molecular formula C26H29Cl3N2O9S and a molecular weight of 651.95 g/mol. Its IUPAC name is (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18595329
• Molecular Formula: C26H29Cl3N2O9S
• Molecular Weight: 651.95 g/mol
• Exact Mass: 650.07
• IUPAC Name: (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=O)C(CC1S[C@H]2C(NC(=O)CCCCOc3ccccc3)C(=O)N2C(C(=O)O)=C1C)C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C26H29Cl3N2O9S/c1-14-17(12-16(24(36)38-2)25(37)40-13-26(27,28)29)41-22-19(21(33)31(22)20(14)23(34)35)30-18(32)10-6-7-11-39-15-8-4-3-5-9-15/h3-5,8-9,16-17,19,22H,6-7,10-13H2,1-2H3,(H,30,32)(H,34,35)/t16?,17?,19?,22-/m0/s1
• InChIKey: WHPPVSGAGPPPBW-BVJRAAQPSA-N
• XLogP: 3.46
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.95
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18595329) is (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)C(CC1S[C@H]2C(NC(=O)CCCCOc3ccccc3)C(=O)N2C(C(=O)O)=C1C)C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WHPPVSGAGPPPBW-BVJRAAQPSA-N. The full InChI is InChI=1S/C26H29Cl3N2O9S/c1-14-17(12-16(24(36)38-2)25(37)40-13-26(27,28)29)41-22-19(21(33)31(22)20(14)23(34)35)30-18(32)10-6-7-11-39-15-8-4-3-5-9-15/h3-5,8-9,16-17,19,22H,6-7,10-13H2,1-2H3,(H,30,32)(H,34,35)/t16?,17?,19?,22-/m0/s1.

What are the key properties of (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 651.95 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18595329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).