About (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide
(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide (PubChem CID 44568106) has the molecular formula C29H34N4O3
and a molecular weight of 486.62 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide.
Molecular Properties
| Compound Name | (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide |
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| PubChem CID | 44568106 |
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| Molecular Formula | C29H34N4O3 |
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| Molecular Weight | 486.62 g/mol |
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| Exact Mass | 486.26 |
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| IUPAC Name | (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide |
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| SMILES | COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N(C)Cc4ccccc4)O3)nn2)cc1 |
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| InChI | InChI=1S/C29H34N4O3/c1-21(33-20-25(30-31-33)13-10-23-11-14-26(35-4)15-12-23)18-27-16-17-28(36-27)22(2)29(34)32(3)19-24-8-6-5-7-9-24/h5-9,11-12,14-15,20-22,27-28H,16-19H2,1-4H3/t21-,22-,27+,28-/m1/s1 |
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| InChIKey | KLPKSBAIDCSHIY-BWLGUYNBSA-N |
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| XLogP | 4.48 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.62 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide?
The IUPAC name of (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide (CID 44568106) is (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide is COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N(C)Cc4ccccc4)O3)nn2)cc1.
What is the InChIKey of (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide?
The InChIKey is KLPKSBAIDCSHIY-BWLGUYNBSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-21(33-20-25(30-31-33)13-10-23-11-14-26(35-4)15-12-23)18-27-16-17-28(36-27)22(2)29(34)32(3)19-24-8-6-5-7-9-24/h5-9,11-12,14-15,20-22,27-28H,16-19H2,1-4H3/t21-,22-,27+,28-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide?
(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide has a molecular weight of 486.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide is sourced from PubChem (CID 44568106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).