3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid

C44H82N4O16 — CID 146548060

About 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 146548060) has the molecular formula C44H82N4O16 and a molecular weight of 923.15 g/mol. Its IUPAC name is 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 146548060
• Molecular Formula: C44H82N4O16
• Molecular Weight: 923.15 g/mol
• Exact Mass: 922.57
• IUPAC Name: 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)(COCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)O)COCCC(=O)NCCCCCCC(=O)NCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C44H82N4O16/c1-44(2,37-64-23-15-41(52)46-19-11-7-5-9-13-39(50)48-21-27-60-31-35-62-33-29-58-25-17-43(55)56)36-63-22-14-40(51)45-18-10-6-3-4-8-12-38(49)47-20-26-59-30-34-61-32-28-57-24-16-42(53)54/h3-37H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)(H,53,54)(H,55,56)
• InChIKey: VTHBRJTVBRCZKB-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 264.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 49
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.15
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 146548060) is 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)(COCCC(=O)NCCCCCCCC(=O)NCCOCCOCCOCCC(=O)O)COCCC(=O)NCCCCCCC(=O)NCCOCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is VTHBRJTVBRCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N4O16/c1-44(2,37-64-23-15-41(52)46-19-11-7-5-9-13-39(50)48-21-27-60-31-35-62-33-29-58-25-17-43(55)56)36-63-22-14-40(51)45-18-10-6-3-4-8-12-38(49)47-20-26-59-30-34-61-32-28-57-24-16-42(53)54/h3-37H2,1-2H3,(H,45,51)(H,46,52)(H,47,49)(H,48,50)(H,53,54)(H,55,56).

What are the key properties of 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 923.15 g/mol, XLogP of 2.63, 49 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 146548060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).