About disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate
disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate (PubChem CID 101104911) has the molecular formula C29H20N2Na2O5
and a molecular weight of 522.47 g/mol. Its IUPAC name is disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate.
Molecular Properties
| Compound Name | disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate |
|---|
| PubChem CID | 101104911 |
|---|
| Molecular Formula | C29H20N2Na2O5 |
|---|
| Molecular Weight | 522.47 g/mol |
|---|
| Exact Mass | 522.12 |
|---|
| IUPAC Name | disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate |
|---|
| SMILES | O=C([O-])CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccn2)cc1)C(=O)[O-].[Na+].[Na+] |
|---|
| InChI | InChI=1S/C29H22N2O5.2Na/c32-27(15-11-20-8-12-22-5-1-2-6-24(22)17-20)31(19-28(33)34)26(29(35)36)18-21-9-13-23(14-10-21)25-7-3-4-16-30-25;;/h1-10,12-14,16-17,26H,18-19H2,(H,33,34)(H,35,36);;/q;2*+1/p-2 |
|---|
| InChIKey | IJTCYDVYAMILDW-UHFFFAOYSA-L |
|---|
| XLogP | -4.80 |
|---|
| TPSA | 113.46 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 522.47 |
| LogP ≤ 5 | -4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate 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 disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate?
The IUPAC name of disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate (CID 101104911) is disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate.
What is the SMILES notation for disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate?
The canonical SMILES for disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate is O=C([O-])CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccn2)cc1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate?
The InChIKey is IJTCYDVYAMILDW-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H22N2O5.2Na/c32-27(15-11-20-8-12-22-5-1-2-6-24(22)17-20)31(19-28(33)34)26(29(35)36)18-21-9-13-23(14-10-21)25-7-3-4-16-30-25;;/h1-10,12-14,16-17,26H,18-19H2,(H,33,34)(H,35,36);;/q;2*+1/p-2.
What are the key properties of disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate?
disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate has a molecular weight of 522.47 g/mol, XLogP of -4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate is sourced from PubChem (CID 101104911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).