2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid

C38H40N2O5 — CID 69127578

About 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid (PubChem CID 69127578) has the molecular formula C38H40N2O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid
• PubChem CID: 69127578
• Molecular Formula: C38H40N2O5
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.29
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCCNC(=O)C2(Cc3ccccc3)CCCC2)cc1)C(=O)O
• InChI: InChI=1S/C38H40N2O5/c41-35(30-14-5-2-6-15-30)32-16-7-8-17-33(32)40-34(36(42)43)26-28-18-20-31(21-19-28)45-25-11-24-39-37(44)38(22-9-10-23-38)27-29-12-3-1-4-13-29/h1-8,12-21,34,40H,9-11,22-27H2,(H,39,44)(H,42,43)
• InChIKey: HTPUNBPHEOGBJQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid (CID 69127578) is 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCCNC(=O)C2(Cc3ccccc3)CCCC2)cc1)C(=O)O.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid?

The InChIKey is HTPUNBPHEOGBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O5/c41-35(30-14-5-2-6-15-30)32-16-7-8-17-33(32)40-34(36(42)43)26-28-18-20-31(21-19-28)45-25-11-24-39-37(44)38(22-9-10-23-38)27-29-12-3-1-4-13-29/h1-8,12-21,34,40H,9-11,22-27H2,(H,39,44)(H,42,43).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 604.75 g/mol, XLogP of 6.71, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[3-[(1-benzylcyclopentanecarbonyl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).