6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid

C35H64BrN5O9 — CID 122551402

About 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid

6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid (PubChem CID 122551402) has the molecular formula C35H64BrN5O9 and a molecular weight of 778.83 g/mol. Its IUPAC name is 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid
• PubChem CID: 122551402
• Molecular Formula: C35H64BrN5O9
• Molecular Weight: 778.83 g/mol
• Exact Mass: 777.39
• IUPAC Name: 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)NC(CCCCn1cc(COCCOCCOCCOCCOCCNC(=O)CBr)nn1)C(=O)O
• InChI: InChI=1S/C35H64BrN5O9/c1-2-3-4-5-6-7-8-9-10-11-12-16-33(42)38-32(35(44)45)15-13-14-18-41-29-31(39-40-41)30-50-27-26-49-25-24-48-23-22-47-21-20-46-19-17-37-34(43)28-36/h29,32H,2-28,30H2,1H3,(H,37,43)(H,38,42)(H,44,45)
• InChIKey: PWHCDVQSLLKPOD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 172.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.83
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid?

The IUPAC name of 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid (CID 122551402) is 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid.

What is the SMILES notation for 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid?

The canonical SMILES for 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid is CCCCCCCCCCCCCC(=O)NC(CCCCn1cc(COCCOCCOCCOCCOCCNC(=O)CBr)nn1)C(=O)O.

What is the InChIKey of 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid?

The InChIKey is PWHCDVQSLLKPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64BrN5O9/c1-2-3-4-5-6-7-8-9-10-11-12-16-33(42)38-32(35(44)45)15-13-14-18-41-29-31(39-40-41)30-50-27-26-49-25-24-48-23-22-47-21-20-46-19-17-37-34(43)28-36/h29,32H,2-28,30H2,1H3,(H,37,43)(H,38,42)(H,44,45).

What are the key properties of 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid?

6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid has a molecular weight of 778.83 g/mol, XLogP of 4.81, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid is sourced from PubChem (CID 122551402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).