2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid

C36H32N2O5S — CID 69127952

About 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69127952) has the molecular formula C36H32N2O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69127952
• Molecular Formula: C36H32N2O5S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.20
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCN(Cc2ccccc2)C(=O)c2cccs2)cc1)C(=O)O
• InChI: InChI=1S/C36H32N2O5S/c39-34(28-12-5-2-6-13-28)30-14-7-8-15-31(30)37-32(36(41)42)24-26-17-19-29(20-18-26)43-22-21-38(25-27-10-3-1-4-11-27)35(40)33-16-9-23-44-33/h1-20,23,32,37H,21-22,24-25H2,(H,41,42)
• InChIKey: PQBZLGBBVKBHSS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid (CID 69127952) is 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCN(Cc2ccccc2)C(=O)c2cccs2)cc1)C(=O)O.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is PQBZLGBBVKBHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O5S/c39-34(28-12-5-2-6-13-28)30-14-7-8-15-31(30)37-32(36(41)42)24-26-17-19-29(20-18-26)43-22-21-38(25-27-10-3-1-4-11-27)35(40)33-16-9-23-44-33/h1-20,23,32,37H,21-22,24-25H2,(H,41,42).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 604.73 g/mol, XLogP of 6.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).