2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid

C37H38N2O5 — CID 69125565

About 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid (PubChem CID 69125565) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69125565
• Molecular Formula: C37H38N2O5
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.28
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCCNc2ccccc2C(=O)C2CCCC2)cc1)C(=O)O
• InChI: InChI=1S/C37H38N2O5/c40-35(28-13-4-5-14-28)30-15-6-8-17-32(30)38-23-10-24-44-29-21-19-26(20-22-29)25-34(37(42)43)39-33-18-9-7-16-31(33)36(41)27-11-2-1-3-12-27/h1-3,6-9,11-12,15-22,28,34,38-39H,4-5,10,13-14,23-25H2,(H,42,43)
• InChIKey: PDSIMORRXPELLB-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid (CID 69125565) is 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCCNc2ccccc2C(=O)C2CCCC2)cc1)C(=O)O.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid?

The InChIKey is PDSIMORRXPELLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O5/c40-35(28-13-4-5-14-28)30-15-6-8-17-32(30)38-23-10-24-44-29-21-19-26(20-22-29)25-34(37(42)43)39-33-18-9-7-16-31(33)36(41)27-11-2-1-3-12-27/h1-3,6-9,11-12,15-22,28,34,38-39H,4-5,10,13-14,23-25H2,(H,42,43).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid has a molecular weight of 590.72 g/mol, XLogP of 7.28, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69125565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).