2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid

C31H27N3O7 — CID 71488749

About 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid

2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid (PubChem CID 71488749) has the molecular formula C31H27N3O7 and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid
• PubChem CID: 71488749
• Molecular Formula: C31H27N3O7
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.18
• IUPAC Name: 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4)cc3)cc2)cc1
• InChI: InChI=1S/C31H27N3O7/c1-40-26-12-4-21(5-13-26)17-28(35)33-25-10-8-23(9-11-25)30(38)34(20-29(36)37)19-22-6-14-27(15-7-22)41-31(39)24-3-2-16-32-18-24/h2-16,18H,17,19-20H2,1H3,(H,33,35)(H,36,37)
• InChIKey: FMQQFOAQFPOBRG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid (CID 71488749) is 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccnc4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid?

The InChIKey is FMQQFOAQFPOBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O7/c1-40-26-12-4-21(5-13-26)17-28(35)33-25-10-8-23(9-11-25)30(38)34(20-29(36)37)19-22-6-14-27(15-7-22)41-31(39)24-3-2-16-32-18-24/h2-16,18H,17,19-20H2,1H3,(H,33,35)(H,36,37).

What are the key properties of 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid?

2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid has a molecular weight of 553.57 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71488749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).