About ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate
ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 176558386) has the molecular formula C22H37N3O8
and a molecular weight of 471.55 g/mol. Its IUPAC name is ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate |
|---|
| PubChem CID | 176558386 |
|---|
| Molecular Formula | C22H37N3O8 |
|---|
| Molecular Weight | 471.55 g/mol |
|---|
| Exact Mass | 471.26 |
|---|
| IUPAC Name | ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate |
|---|
| SMILES | CCOC(=O)Cn1cc(N(CCOCCOCCOCCN)C(=O)OC(C)(C)C)ccc1=O |
|---|
| InChI | InChI=1S/C22H37N3O8/c1-5-32-20(27)17-24-16-18(6-7-19(24)26)25(21(28)33-22(2,3)4)9-11-30-13-15-31-14-12-29-10-8-23/h6-7,16H,5,8-15,17,23H2,1-4H3 |
|---|
| InChIKey | RHTFRIRGDJYWRN-UHFFFAOYSA-N |
|---|
| XLogP | 1.16 |
|---|
| TPSA | 131.55 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 471.55 |
| LogP ≤ 5 | 1.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate 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 ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate (CID 176558386) is ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1cc(N(CCOCCOCCOCCN)C(=O)OC(C)(C)C)ccc1=O.
What is the InChIKey of ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The InChIKey is RHTFRIRGDJYWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O8/c1-5-32-20(27)17-24-16-18(6-7-19(24)26)25(21(28)33-22(2,3)4)9-11-30-13-15-31-14-12-29-10-8-23/h6-7,16H,5,8-15,17,23H2,1-4H3.
What are the key properties of ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate?
ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 471.55 g/mol, XLogP of 1.16, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 176558386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).