About 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid
3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid (PubChem CID 10961420) has the molecular formula C23H27N5O5
and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid.
Molecular Properties
| Compound Name | 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid |
|---|
| PubChem CID | 10961420 |
|---|
| Molecular Formula | C23H27N5O5 |
|---|
| Molecular Weight | 453.50 g/mol |
|---|
| Exact Mass | 453.20 |
|---|
| IUPAC Name | 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid |
|---|
| SMILES | [H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1 |
|---|
| InChI | InChI=1S/C23H27N5O5/c24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18/h1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32) |
|---|
| InChIKey | FZQDWGZAYWAZKG-UHFFFAOYSA-N |
|---|
| XLogP | 0.97 |
|---|
| TPSA | 158.70 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 453.50 |
| LogP ≤ 5 | 0.97 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid 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 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid (CID 10961420) is 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid is [H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid?
The InChIKey is FZQDWGZAYWAZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18/h1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32).
What are the key properties of 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid?
3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid has a molecular weight of 453.50 g/mol, XLogP of 0.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid is sourced from PubChem (CID 10961420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).