6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid

C36H67BrN4O10 — CID 156529854

About 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid

6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid (PubChem CID 156529854) has the molecular formula C36H67BrN4O10 and a molecular weight of 795.85 g/mol. Its IUPAC name is 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
• PubChem CID: 156529854
• Molecular Formula: C36H67BrN4O10
• Molecular Weight: 795.85 g/mol
• Exact Mass: 794.40
• IUPAC Name: 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CBr)C(=O)O
• InChI: InChI=1S/C36H67BrN4O10/c1-2-3-4-5-6-7-8-9-10-11-12-16-34(44)41-31(36(46)47)15-13-14-19-38-32(42)17-22-48-26-28-50-24-20-39-33(43)18-23-49-27-29-51-25-21-40-35(45)30-37/h31H,2-30H2,1H3,(H,38,42)(H,39,43)(H,40,45)(H,41,44)(H,46,47)
• InChIKey: LOSDTNYIAGQUDX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 190.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.85
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid?

The IUPAC name of 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid (CID 156529854) is 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid.

What is the SMILES notation for 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid?

The canonical SMILES for 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid is CCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)CBr)C(=O)O.

What is the InChIKey of 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid?

The InChIKey is LOSDTNYIAGQUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67BrN4O10/c1-2-3-4-5-6-7-8-9-10-11-12-16-34(44)41-31(36(46)47)15-13-14-19-38-32(42)17-22-48-26-28-50-24-20-39-33(43)18-23-49-27-29-51-25-21-40-35(45)30-37/h31H,2-30H2,1H3,(H,38,42)(H,39,43)(H,40,45)(H,41,44)(H,46,47).

What are the key properties of 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid?

6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid has a molecular weight of 795.85 g/mol, XLogP of 4.02, 38 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid is sourced from PubChem (CID 156529854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).