5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid

C39H68N2O5 — CID 164500819

About 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid

5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid (PubChem CID 164500819) has the molecular formula C39H68N2O5 and a molecular weight of 644.98 g/mol. Its IUPAC name is 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid
• PubChem CID: 164500819
• Molecular Formula: C39H68N2O5
• Molecular Weight: 644.98 g/mol
• Exact Mass: 644.51
• IUPAC Name: 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O
• InChI: InChI=1S/C39H68N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-38(43)46-35(29-24-8-6-4-2)30-25-22-23-26-32-37(42)41-36(39(44)45)31-28-34-40/h5,7,10-11,13-14,16-17,35-36H,3-4,6,8-9,12,15,18-34,40H2,1-2H3,(H,41,42)(H,44,45)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: ZGZLSGHSGDWIKB-ZRENGBSJSA-N
• XLogP: 9.66
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.98
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid?

The IUPAC name of 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid (CID 164500819) is 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid.

What is the SMILES notation for 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid?

The canonical SMILES for 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O.

What is the InChIKey of 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid?

The InChIKey is ZGZLSGHSGDWIKB-ZRENGBSJSA-N. The full InChI is InChI=1S/C39H68N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-27-33-38(43)46-35(29-24-8-6-4-2)30-25-22-23-26-32-37(42)41-36(39(44)45)31-28-34-40/h5,7,10-11,13-14,16-17,35-36H,3-4,6,8-9,12,15,18-34,40H2,1-2H3,(H,41,42)(H,44,45)/b7-5-,11-10-,14-13-,17-16-.

What are the key properties of 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid?

5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid has a molecular weight of 644.98 g/mol, XLogP of 9.66, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[8-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxytetradecanoylamino]pentanoic acid is sourced from PubChem (CID 164500819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).