2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate

C52H100N4O5 — CID 129086951

About 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate

2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 129086951) has the molecular formula C52H100N4O5 and a molecular weight of 861.39 g/mol. Its IUPAC name is 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 129086951
• Molecular Formula: C52H100N4O5
• Molecular Weight: 861.39 g/mol
• Exact Mass: 860.77
• IUPAC Name: 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(=O)COCCOCCOC(=O)C(N)Cc1cnc[nH]1
• InChI: InChI=1S/C52H100N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-56(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51(57)47-60-42-41-59-43-44-61-52(58)50(53)45-49-46-54-48-55-49/h46,48,50H,3-45,47,53H2,1-2H3,(H,54,55)
• InChIKey: PJQAFRHYXKQZHA-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 119.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.39
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?

The IUPAC name of 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate (CID 129086951) is 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate is CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(=O)COCCOCCOC(=O)C(N)Cc1cnc[nH]1.

What is the InChIKey of 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?

The InChIKey is PJQAFRHYXKQZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-56(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51(57)47-60-42-41-59-43-44-61-52(58)50(53)45-49-46-54-48-55-49/h46,48,50H,3-45,47,53H2,1-2H3,(H,54,55).

What are the key properties of 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?

2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 861.39 g/mol, XLogP of 13.77, 49 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 129086951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).