About (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride
(2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride (PubChem CID 155521938) has the molecular formula C34H44ClN5O3
and a molecular weight of 606.21 g/mol. Its IUPAC name is (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride.
Molecular Properties
| Compound Name | (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride |
|---|
| PubChem CID | 155521938 |
|---|
| Molecular Formula | C34H44ClN5O3 |
|---|
| Molecular Weight | 606.21 g/mol |
|---|
| Exact Mass | 605.31 |
|---|
| IUPAC Name | (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride |
|---|
| SMILES | CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCCc2ccccc2)nn1.Cl |
|---|
| InChI | InChI=1S/C34H43N5O3.ClH/c1-26(2)20-23-41-32-17-8-6-14-29(32)30-15-7-9-18-33(30)42-25-28-24-39(38-37-28)31(16-10-11-21-35)34(40)36-22-19-27-12-4-3-5-13-27;/h3-9,12-15,17-18,24,26,31H,10-11,16,19-23,25,35H2,1-2H3,(H,36,40);1H/t31-;/m1./s1 |
|---|
| InChIKey | NATVGLBRYUAFFM-JSSVAETHSA-N |
|---|
| XLogP | 6.40 |
|---|
| TPSA | 104.29 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 17 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 606.21 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride 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 (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride?
The IUPAC name of (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride (CID 155521938) is (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride.
What is the SMILES notation for (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride?
The canonical SMILES for (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCCc2ccccc2)nn1.Cl.
What is the InChIKey of (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride?
The InChIKey is NATVGLBRYUAFFM-JSSVAETHSA-N. The full InChI is InChI=1S/C34H43N5O3.ClH/c1-26(2)20-23-41-32-17-8-6-14-29(32)30-15-7-9-18-33(30)42-25-28-24-39(38-37-28)31(16-10-11-21-35)34(40)36-22-19-27-12-4-3-5-13-27;/h3-9,12-15,17-18,24,26,31H,10-11,16,19-23,25,35H2,1-2H3,(H,36,40);1H/t31-;/m1./s1.
What are the key properties of (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride?
(2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride has a molecular weight of 606.21 g/mol, XLogP of 6.40, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]-N-(2-phenylethyl)hexanamide;hydrochloride is sourced from PubChem (CID 155521938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).