2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid

C34H39N3O7 — CID 67580841

About 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid

2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid (PubChem CID 67580841) has the molecular formula C34H39N3O7 and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid.

Molecular Properties

• Compound Name: 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
• PubChem CID: 67580841
• Molecular Formula: C34H39N3O7
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.28
• IUPAC Name: 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
• SMILES: O=C(O)COC(C(=O)O)C(OCCCCCc1ccc2nccnc2c1)C(=O)NCCCCCc1ccc2ccccc2c1
• InChI: InChI=1S/C34H39N3O7/c38-30(39)23-44-32(34(41)42)31(43-20-8-2-4-10-25-14-16-28-29(22-25)36-19-18-35-28)33(40)37-17-7-1-3-9-24-13-15-26-11-5-6-12-27(26)21-24/h5-6,11-16,18-19,21-22,31-32H,1-4,7-10,17,20,23H2,(H,37,40)(H,38,39)(H,41,42)
• InChIKey: AEIWDUQBWJLSII-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 147.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid?

The IUPAC name of 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid (CID 67580841) is 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid.

What is the SMILES notation for 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid?

The canonical SMILES for 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid is O=C(O)COC(C(=O)O)C(OCCCCCc1ccc2nccnc2c1)C(=O)NCCCCCc1ccc2ccccc2c1.

What is the InChIKey of 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid?

The InChIKey is AEIWDUQBWJLSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O7/c38-30(39)23-44-32(34(41)42)31(43-20-8-2-4-10-25-14-16-28-29(22-25)36-19-18-35-28)33(40)37-17-7-1-3-9-24-13-15-26-11-5-6-12-27(26)21-24/h5-6,11-16,18-19,21-22,31-32H,1-4,7-10,17,20,23H2,(H,37,40)(H,38,39)(H,41,42).

What are the key properties of 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid?

2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid has a molecular weight of 601.70 g/mol, XLogP of 4.96, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid is sourced from PubChem (CID 67580841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).