2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid

C36H38N2O5 — CID 69128610

About 2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid (PubChem CID 69128610) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid
• PubChem CID: 69128610
• Molecular Formula: C36H38N2O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.28
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid
• SMILES: CC(C)(Cc1ccccc1)C(=O)NCCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C36H38N2O5/c1-36(2,25-27-12-5-3-6-13-27)35(42)37-22-11-23-43-29-20-18-26(19-21-29)24-32(34(40)41)38-31-17-10-9-16-30(31)33(39)28-14-7-4-8-15-28/h3-10,12-21,32,38H,11,22-25H2,1-2H3,(H,37,42)(H,40,41)
• InChIKey: RCVZBMLTPTUHBC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.18
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-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid (CID 69128610) is 2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid is CC(C)(Cc1ccccc1)C(=O)NCCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

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

The InChIKey is RCVZBMLTPTUHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-36(2,25-27-12-5-3-6-13-27)35(42)37-22-11-23-43-29-20-18-26(19-21-29)24-32(34(40)41)38-31-17-10-9-16-30(31)33(39)28-14-7-4-8-15-28/h3-10,12-21,32,38H,11,22-25H2,1-2H3,(H,37,42)(H,40,41).

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

2-(2-benzoylanilino)-3-[4-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 578.71 g/mol, XLogP of 6.18, 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-[(2,2-dimethyl-3-phenylpropanoyl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69128610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).