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

C26H44N4O8 — CID 174258102

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

[2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate (PubChem CID 174258102) has the molecular formula C26H44N4O8 and a molecular weight of 540.66 g/mol. Its IUPAC name is [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate
• PubChem CID: 174258102
• Molecular Formula: C26H44N4O8
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.32
• IUPAC Name: [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate
• SMILES: CNc1ccc(COC(=O)C(C)C)c(C(=O)NCCNC(=O)CCOCCOCCOCCOCCN)c1
• InChI: InChI=1S/C26H44N4O8/c1-20(2)26(33)38-19-21-4-5-22(28-3)18-23(21)25(32)30-9-8-29-24(31)6-10-34-12-14-36-16-17-37-15-13-35-11-7-27/h4-5,18,20,28H,6-17,19,27H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: GNNHEBKBHZJZBE-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 159.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(methylamino)phenyl]methyl 2-methylpropanoate?

The IUPAC name of [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate (CID 174258102) is [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate.

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

The canonical SMILES for [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate is CNc1ccc(COC(=O)C(C)C)c(C(=O)NCCNC(=O)CCOCCOCCOCCOCCN)c1.

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

The InChIKey is GNNHEBKBHZJZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O8/c1-20(2)26(33)38-19-21-4-5-22(28-3)18-23(21)25(32)30-9-8-29-24(31)6-10-34-12-14-36-16-17-37-15-13-35-11-7-27/h4-5,18,20,28H,6-17,19,27H2,1-3H3,(H,29,31)(H,30,32).

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

[2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate has a molecular weight of 540.66 g/mol, XLogP of 0.69, 22 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-(methylamino)phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 174258102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).