2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C39H33N5O5 — CID 89284845

About 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 89284845) has the molecular formula C39H33N5O5 and a molecular weight of 651.72 g/mol. Its IUPAC name is 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 89284845
• Molecular Formula: C39H33N5O5
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.25
• IUPAC Name: 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccccc6N)cc5)cc4)no3)cc2)cc1
• InChI: InChI=1S/C39H33N5O5/c1-25-6-10-27(11-7-25)28-14-16-30(17-15-28)38-42-37(43-49-38)29-12-8-26(9-13-29)23-44(24-36(46)47)39(48)31-18-20-33(21-19-31)41-35(45)22-32-4-2-3-5-34(32)40/h2-21H,22-24,40H2,1H3,(H,41,45)(H,46,47)
• InChIKey: ZWOYTRKWQBORKF-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 151.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 89284845) is 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccccc6N)cc5)cc4)no3)cc2)cc1.

What is the InChIKey of 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is ZWOYTRKWQBORKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O5/c1-25-6-10-27(11-7-25)28-14-16-30(17-15-28)38-42-37(43-49-38)29-12-8-26(9-13-29)23-44(24-36(46)47)39(48)31-18-20-33(21-19-31)41-35(45)22-32-4-2-3-5-34(32)40/h2-21H,22-24,40H2,1H3,(H,41,45)(H,46,47).

What are the key properties of 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 651.72 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(2-aminophenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89284845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).