2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid

C38H31FN2O6 — CID 89285151

About 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 89285151) has the molecular formula C38H31FN2O6 and a molecular weight of 630.67 g/mol. Its IUPAC name is 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89285151
• Molecular Formula: C38H31FN2O6
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.22
• IUPAC Name: 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
• SMILES: Cc1ccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C38H31FN2O6/c1-25-2-8-28(9-3-25)29-10-12-31(13-11-29)38(46)47-34-20-6-27(7-21-34)23-41(24-36(43)44)37(45)30-14-18-33(19-15-30)40-35(42)22-26-4-16-32(39)17-5-26/h2-21H,22-24H2,1H3,(H,40,42)(H,43,44)
• InChIKey: HZBRVUHTZJVEGQ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid (CID 89285151) is 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid is Cc1ccc(-c2ccc(C(=O)Oc3ccc(CN(CC(=O)O)C(=O)c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid?

The InChIKey is HZBRVUHTZJVEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN2O6/c1-25-2-8-28(9-3-25)29-10-12-31(13-11-29)38(46)47-34-20-6-27(7-21-34)23-41(24-36(43)44)37(45)30-14-18-33(19-15-30)40-35(42)22-26-4-16-32(39)17-5-26/h2-21H,22-24H2,1H3,(H,40,42)(H,43,44).

What are the key properties of 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid?

2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 630.67 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89285151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).