About (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride
(2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride (PubChem CID 155517631) has the molecular formula C33H42ClN5O3
and a molecular weight of 592.18 g/mol. Its IUPAC name is (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride.
Molecular Properties
| Compound Name | (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride |
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| PubChem CID | 155517631 |
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| Molecular Formula | C33H42ClN5O3 |
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| Molecular Weight | 592.18 g/mol |
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| Exact Mass | 591.30 |
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| IUPAC Name | (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride |
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| SMILES | CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCc2ccccc2)nn1.Cl |
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| InChI | InChI=1S/C33H41N5O3.ClH/c1-25(2)19-21-40-31-17-8-6-14-28(31)29-15-7-9-18-32(29)41-24-27-23-38(37-36-27)30(16-10-11-20-34)33(39)35-22-26-12-4-3-5-13-26;/h3-9,12-15,17-18,23,25,30H,10-11,16,19-22,24,34H2,1-2H3,(H,35,39);1H/t30-;/m1./s1 |
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| InChIKey | JQXBHUKLSARJNZ-VNUFCWELSA-N |
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| XLogP | 6.36 |
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| TPSA | 104.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.18 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride?
The IUPAC name of (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride (CID 155517631) is (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride.
What is the SMILES notation for (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride?
The canonical SMILES for (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride is CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCc2ccccc2)nn1.Cl.
What is the InChIKey of (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride?
The InChIKey is JQXBHUKLSARJNZ-VNUFCWELSA-N. The full InChI is InChI=1S/C33H41N5O3.ClH/c1-25(2)19-21-40-31-17-8-6-14-28(31)29-15-7-9-18-32(29)41-24-27-23-38(37-36-27)30(16-10-11-20-34)33(39)35-22-26-12-4-3-5-13-26;/h3-9,12-15,17-18,23,25,30H,10-11,16,19-22,24,34H2,1-2H3,(H,35,39);1H/t30-;/m1./s1.
What are the key properties of (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride?
(2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride has a molecular weight of 592.18 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-benzyl-2-[4-[[2-[2-(3-methylbutoxy)phenyl]phenoxy]methyl]triazol-1-yl]hexanamide;hydrochloride is sourced from PubChem (CID 155517631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).