2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid

C28H29N3O7 — CID 18477032

About 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid

2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid (PubChem CID 18477032) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid
• PubChem CID: 18477032
• Molecular Formula: C28H29N3O7
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid
• SMILES: O=C(O)COc1ccc(CC(NC(=O)c2cccnc2)C(=O)NCCCCc2ccccc2)cc1C(=O)O
• InChI: InChI=1S/C28H29N3O7/c32-25(33)18-38-24-12-11-20(15-22(24)28(36)37)16-23(31-26(34)21-10-6-13-29-17-21)27(35)30-14-5-4-9-19-7-2-1-3-8-19/h1-3,6-8,10-13,15,17,23H,4-5,9,14,16,18H2,(H,30,35)(H,31,34)(H,32,33)(H,36,37)
• InChIKey: DOYHSQCLFVYELQ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 154.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid?

The IUPAC name of 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid (CID 18477032) is 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid.

What is the SMILES notation for 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid?

The canonical SMILES for 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid is O=C(O)COc1ccc(CC(NC(=O)c2cccnc2)C(=O)NCCCCc2ccccc2)cc1C(=O)O.

What is the InChIKey of 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid?

The InChIKey is DOYHSQCLFVYELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7/c32-25(33)18-38-24-12-11-20(15-22(24)28(36)37)16-23(31-26(34)21-10-6-13-29-17-21)27(35)30-14-5-4-9-19-7-2-1-3-8-19/h1-3,6-8,10-13,15,17,23H,4-5,9,14,16,18H2,(H,30,35)(H,31,34)(H,32,33)(H,36,37).

What are the key properties of 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid?

2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid has a molecular weight of 519.55 g/mol, XLogP of 2.72, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid is sourced from PubChem (CID 18477032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).