[2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate

C26H42N4O9 — CID 171804525

About [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate

[2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate (PubChem CID 171804525) has the molecular formula C26H42N4O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate
• PubChem CID: 171804525
• Molecular Formula: C26H42N4O9
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.30
• IUPAC Name: [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCc1ccc(NC=O)cc1C(=O)NCCNC(=O)CCOCCOCCOCCOCCN
• InChI: InChI=1S/C26H42N4O9/c1-20(2)26(34)39-18-21-3-4-22(30-19-31)17-23(21)25(33)29-8-7-28-24(32)5-9-35-11-13-37-15-16-38-14-12-36-10-6-27/h3-4,17,19-20H,5-16,18,27H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)
• InChIKey: FANPLQHGQOKLLR-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 176.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate?

The IUPAC name of [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate (CID 171804525) is [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate?

The canonical SMILES for [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC=O)cc1C(=O)NCCNC(=O)CCOCCOCCOCCOCCN.

What is the InChIKey of [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate?

The InChIKey is FANPLQHGQOKLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O9/c1-20(2)26(34)39-18-21-3-4-22(30-19-31)17-23(21)25(33)29-8-7-28-24(32)5-9-35-11-13-37-15-16-38-14-12-36-10-6-27/h3-4,17,19-20H,5-16,18,27H2,1-2H3,(H,28,32)(H,29,33)(H,30,31).

What are the key properties of [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate?

[2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate has a molecular weight of 554.64 g/mol, XLogP of 0.22, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 171804525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).