3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid

C40H71N3O21 — CID 90201435

About 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 90201435) has the molecular formula C40H71N3O21 and a molecular weight of 930.01 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]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]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 90201435
• Molecular Formula: C40H71N3O21
• Molecular Weight: 930.01 g/mol
• Exact Mass: 929.46
• IUPAC Name: 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOCCOCCNC(=O)CCOC=C(COCCC(=O)NCCOCCOCCOCCC(=O)O)COCCC(=O)NCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C40H71N3O21/c44-35(41-7-16-56-22-28-59-25-19-53-13-4-38(47)48)1-10-62-31-34(32-63-11-2-36(45)42-8-17-57-23-29-60-26-20-54-14-5-39(49)50)33-64-12-3-37(46)43-9-18-58-24-30-61-27-21-55-15-6-40(51)52/h31H,1-30,32-33H2,(H,41,44)(H,42,45)(H,43,46)(H,47,48)(H,49,50)(H,51,52)
• InChIKey: IVLUTHIPHFAGEQ-UHFFFAOYSA-N
• XLogP: -0.99
• TPSA: 309.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 50
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.01
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]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]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 90201435) is 3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]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]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]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]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCNC(=O)CCOC=C(COCCC(=O)NCCOCCOCCOCCC(=O)O)COCCC(=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]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is IVLUTHIPHFAGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71N3O21/c44-35(41-7-16-56-22-28-59-25-19-53-13-4-38(47)48)1-10-62-31-34(32-63-11-2-36(45)42-8-17-57-23-29-60-26-20-54-14-5-39(49)50)33-64-12-3-37(46)43-9-18-58-24-30-61-27-21-55-15-6-40(51)52/h31H,1-30,32-33H2,(H,41,44)(H,42,45)(H,43,46)(H,47,48)(H,49,50)(H,51,52).

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

3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 930.01 g/mol, XLogP of -0.99, 50 rotatable bonds, 6 hydrogen bond donors, and 18 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]-2-[[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]prop-2-enoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 90201435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).