4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid

C34H67N3O10 — CID 89002296

About 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid

4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid (PubChem CID 89002296) has the molecular formula C34H67N3O10 and a molecular weight of 677.92 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid
• PubChem CID: 89002296
• Molecular Formula: C34H67N3O10
• Molecular Weight: 677.92 g/mol
• Exact Mass: 677.48
• IUPAC Name: 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CCONCCOCCOCC(=O)NCCOCCOCCO)C(=O)O
• InChI: InChI=1S/C34H67N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(39)37-31(34(41)42)18-22-47-36-20-24-44-28-29-46-30-33(40)35-19-23-43-26-27-45-25-21-38/h31,36,38H,2-30H2,1H3,(H,35,40)(H,37,39)(H,41,42)
• InChIKey: QSCRPBLFJNOUEC-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 173.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.92
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid?

The IUPAC name of 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid (CID 89002296) is 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CCONCCOCCOCC(=O)NCCOCCOCCO)C(=O)O.

What is the InChIKey of 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid?

The InChIKey is QSCRPBLFJNOUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(39)37-31(34(41)42)18-22-47-36-20-24-44-28-29-46-30-33(40)35-19-23-43-26-27-45-25-21-38/h31,36,38H,2-30H2,1H3,(H,35,40)(H,37,39)(H,41,42).

What are the key properties of 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid?

4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid has a molecular weight of 677.92 g/mol, XLogP of 3.90, 38 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]oxy-2-(octadecanoylamino)butanoic acid is sourced from PubChem (CID 89002296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).