3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide

C36H74N8O14 — CID 166997918

About 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide (PubChem CID 166997918) has the molecular formula C36H74N8O14 and a molecular weight of 843.03 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide
• PubChem CID: 166997918
• Molecular Formula: C36H74N8O14
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.53
• IUPAC Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide
• SMILES: NCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCN)(COCCC(=O)NCCOCCN)NC(=O)CCOCCOCCOCCOCCN
• InChI: InChI=1S/C36H74N8O14/c37-5-16-50-20-9-41-32(45)1-13-56-29-36(30-57-14-2-33(46)42-10-21-51-17-6-38,31-58-15-3-34(47)43-11-22-52-18-7-39)44-35(48)4-12-49-23-25-54-27-28-55-26-24-53-19-8-40/h1-31,37-40H2,(H,41,45)(H,42,46)(H,43,47)(H,44,48)
• InChIKey: HAIGRKZAYPKHHU-UHFFFAOYSA-N
• XLogP: -4.25
• TPSA: 312.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide?

The IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide (CID 166997918) is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide.

What is the SMILES notation for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide?

The canonical SMILES for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide is NCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCN)(COCCC(=O)NCCOCCN)NC(=O)CCOCCOCCOCCOCCN.

What is the InChIKey of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide?

The InChIKey is HAIGRKZAYPKHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N8O14/c37-5-16-50-20-9-41-32(45)1-13-56-29-36(30-57-14-2-33(46)42-10-21-51-17-6-38,31-58-15-3-34(47)43-11-22-52-18-7-39)44-35(48)4-12-49-23-25-54-27-28-55-26-24-53-19-8-40/h1-31,37-40H2,(H,41,45)(H,42,46)(H,43,47)(H,44,48).

What are the key properties of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide?

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide has a molecular weight of 843.03 g/mol, XLogP of -4.25, 45 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide is sourced from PubChem (CID 166997918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).