3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid

C33H45N3O6 — CID 123806616

About 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid

3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid (PubChem CID 123806616) has the molecular formula C33H45N3O6 and a molecular weight of 579.74 g/mol. Its IUPAC name is 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid.

Molecular Properties

• Compound Name: 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid
• PubChem CID: 123806616
• Molecular Formula: C33H45N3O6
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.33
• IUPAC Name: 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C)C(=O)OC(C)C(NC(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C33H45N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(37)35-26(2)33(41)42-27(3)30(32(39)40)36-31(38)28-22-21-24-34-25-28/h5-6,8-9,11-12,14-15,17-18,21-22,24-27,30H,4,7,10,13,16,19-20,23H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)
• InChIKey: BQGBBSQBAGDLDY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid?

The IUPAC name of 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid (CID 123806616) is 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid.

What is the SMILES notation for 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid?

The canonical SMILES for 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C)C(=O)OC(C)C(NC(=O)c1cccnc1)C(=O)O.

What is the InChIKey of 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid?

The InChIKey is BQGBBSQBAGDLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(37)35-26(2)33(41)42-27(3)30(32(39)40)36-31(38)28-22-21-24-34-25-28/h5-6,8-9,11-12,14-15,17-18,21-22,24-27,30H,4,7,10,13,16,19-20,23H2,1-3H3,(H,35,37)(H,36,38)(H,39,40).

What are the key properties of 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid?

3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid has a molecular weight of 579.74 g/mol, XLogP of 5.62, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid is sourced from PubChem (CID 123806616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).