3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid

C27H50N2O14 — CID 123748562

About 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 123748562) has the molecular formula C27H50N2O14 and a molecular weight of 626.70 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 123748562
• Molecular Formula: C27H50N2O14
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.33
• IUPAC Name: 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOCCOCCNC(=O)CCOCCCOCCC(=O)NCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C27H50N2O14/c30-24(28-6-14-40-18-22-42-20-16-38-12-4-26(32)33)2-10-36-8-1-9-37-11-3-25(31)29-7-15-41-19-23-43-21-17-39-13-5-27(34)35/h1-23H2,(H,28,30)(H,29,31)(H,32,33)(H,34,35)
• InChIKey: GZKNSLLBYTZZKU-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 206.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 123748562) is 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCNC(=O)CCOCCCOCCC(=O)NCCOCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is GZKNSLLBYTZZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O14/c30-24(28-6-14-40-18-22-42-20-16-38-12-4-26(32)33)2-10-36-8-1-9-37-11-3-25(31)29-7-15-41-19-23-43-21-17-39-13-5-27(34)35/h1-23H2,(H,28,30)(H,29,31)(H,32,33)(H,34,35).

What are the key properties of 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 626.70 g/mol, XLogP of -0.53, 34 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123748562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).