2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid

C38H72N2O9 — CID 123912281

About 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid

2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 123912281) has the molecular formula C38H72N2O9 and a molecular weight of 701.00 g/mol. Its IUPAC name is 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
• PubChem CID: 123912281
• Molecular Formula: C38H72N2O9
• Molecular Weight: 701.00 g/mol
• Exact Mass: 700.52
• IUPAC Name: 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCOCCOCCC(C)=O)C(=O)O
• InChI: InChI=1S/C38H72N2O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(43)40-35(38(44)45)22-23-36(42)39-25-27-47-29-31-49-33-32-48-30-28-46-26-24-34(2)41/h35H,3-33H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)
• InChIKey: DRFSNVMYTWZNRM-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.00
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid?

The IUPAC name of 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid (CID 123912281) is 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid.

What is the SMILES notation for 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid?

The canonical SMILES for 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid is CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCOCCOCCC(C)=O)C(=O)O.

What is the InChIKey of 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid?

The InChIKey is DRFSNVMYTWZNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(43)40-35(38(44)45)22-23-36(42)39-25-27-47-29-31-49-33-32-48-30-28-46-26-24-34(2)41/h35H,3-33H2,1-2H3,(H,39,42)(H,40,43)(H,44,45).

What are the key properties of 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid?

2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 701.00 g/mol, XLogP of 6.93, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 123912281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).