2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid

C32H36N2O5 — CID 69127832

About 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69127832) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69127832
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CC(C)(CC1CC1)C(=O)NCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C32H36N2O5/c1-32(2,21-23-12-13-23)31(38)33-18-19-39-25-16-14-22(15-17-25)20-28(30(36)37)34-27-11-7-6-10-26(27)29(35)24-8-4-3-5-9-24/h3-11,14-17,23,28,34H,12-13,18-21H2,1-2H3,(H,33,38)(H,36,37)
• InChIKey: PJWQHNJQVBXPMV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.35
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-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid (CID 69127832) is 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid is CC(C)(CC1CC1)C(=O)NCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is PJWQHNJQVBXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-32(2,21-23-12-13-23)31(38)33-18-19-39-25-16-14-22(15-17-25)20-28(30(36)37)34-27-11-7-6-10-26(27)29(35)24-8-4-3-5-9-24/h3-11,14-17,23,28,34H,12-13,18-21H2,1-2H3,(H,33,38)(H,36,37).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 528.65 g/mol, XLogP of 5.35, 14 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-[2-[(3-cyclopropyl-2,2-dimethylpropanoyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).