About 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71459353) has the molecular formula C29H28N4O4
and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 71459353 |
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| Molecular Formula | C29H28N4O4 |
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| Molecular Weight | 496.57 g/mol |
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| Exact Mass | 496.21 |
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| IUPAC Name | 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | CCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 |
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| InChI | InChI=1S/C29H28N4O4/c1-3-25-26(30-28(36)37-19(2)20-7-5-4-6-8-20)33(32-31-25)24-15-11-22(12-16-24)21-9-13-23(14-10-21)29(17-18-29)27(34)35/h4-16,19H,3,17-18H2,1-2H3,(H,30,36)(H,34,35)/t19-/m1/s1 |
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| InChIKey | UEXYOZPSIJPBGL-LJQANCHMSA-N |
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| XLogP | 5.92 |
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| TPSA | 106.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.57 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71459353) is 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UEXYOZPSIJPBGL-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-3-25-26(30-28(36)37-19(2)20-7-5-4-6-8-20)33(32-31-25)24-15-11-22(12-16-24)21-9-13-23(14-10-21)29(17-18-29)27(34)35/h4-16,19H,3,17-18H2,1-2H3,(H,30,36)(H,34,35)/t19-/m1/s1.
What are the key properties of 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 496.57 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-ethyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71459353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).