5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid

C36H51N3O6 — CID 53339672

About 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid

5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid (PubChem CID 53339672) has the molecular formula C36H51N3O6 and a molecular weight of 621.82 g/mol. Its IUPAC name is 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid
• PubChem CID: 53339672
• Molecular Formula: C36H51N3O6
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.38
• IUPAC Name: 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CC)C(=O)NCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C36H51N3O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-45-33(4-2)34(41)37-26-27-38-36(44)39-30-24-25-32(40)31(29-30)35(42)43/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,29,33,40H,3-4,7,10,13,16,19,22-23,26-28H2,1-2H3,(H,37,41)(H,42,43)(H2,38,39,44)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
• InChIKey: TYSRLDPLSKEEGT-YNUSHXQLSA-N
• XLogP: 7.60
• TPSA: 136.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid (CID 53339672) is 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CC)C(=O)NCCNC(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid?

The InChIKey is TYSRLDPLSKEEGT-YNUSHXQLSA-N. The full InChI is InChI=1S/C36H51N3O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-45-33(4-2)34(41)37-26-27-38-36(44)39-30-24-25-32(40)31(29-30)35(42)43/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,29,33,40H,3-4,7,10,13,16,19,22-23,26-28H2,1-2H3,(H,37,41)(H,42,43)(H2,38,39,44)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.

What are the key properties of 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid?

5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid has a molecular weight of 621.82 g/mol, XLogP of 7.60, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]butanoylamino]ethylcarbamoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 53339672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).