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'} |
|---|
Analyze [2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-(methylamino)phenyl]methyl 2-methylpropanoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).