2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid

C37H68N6O8 — CID 164970663

About 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid

2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 164970663) has the molecular formula C37H68N6O8 and a molecular weight of 724.98 g/mol. Its IUPAC name is 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
• PubChem CID: 164970663
• Molecular Formula: C37H68N6O8
• Molecular Weight: 724.98 g/mol
• Exact Mass: 724.51
• IUPAC Name: 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCn1cc(CCOC(=O)NCCCCC)nn1)C(=O)O
• InChI: InChI=1S/C37H68N6O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-35(45)40-33(36(46)47)20-21-34(44)38-24-27-49-29-30-50-28-25-43-31-32(41-42-43)22-26-51-37(48)39-23-18-6-4-2/h31,33H,3-30H2,1-2H3,(H,38,44)(H,39,48)(H,40,45)(H,46,47)
• InChIKey: LOENVTLREFWJJC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 183.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid?

The IUPAC name of 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid (CID 164970663) is 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid.

What is the SMILES notation for 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid?

The canonical SMILES for 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCn1cc(CCOC(=O)NCCCCC)nn1)C(=O)O.

What is the InChIKey of 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid?

The InChIKey is LOENVTLREFWJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N6O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-35(45)40-33(36(46)47)20-21-34(44)38-24-27-49-29-30-50-28-25-43-31-32(41-42-43)22-26-51-37(48)39-23-18-6-4-2/h31,33H,3-30H2,1-2H3,(H,38,44)(H,39,48)(H,40,45)(H,46,47).

What are the key properties of 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid?

2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 724.98 g/mol, XLogP of 5.72, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 164970663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).