About 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266471) has the molecular formula C28H26N4O4
and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 71266471 |
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| Molecular Formula | C28H26N4O4 |
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| Molecular Weight | 482.54 g/mol |
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| Exact Mass | 482.20 |
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| IUPAC Name | 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | C[C@@H](OC(=O)Nc1nnn(C)c1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1 |
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| InChI | InChI=1S/C28H26N4O4/c1-18(19-6-4-3-5-7-19)36-27(35)29-25-24(32(2)31-30-25)22-10-8-20(9-11-22)21-12-14-23(15-13-21)28(16-17-28)26(33)34/h3-15,18H,16-17H2,1-2H3,(H,29,35)(H,33,34)/t18-/m1/s1 |
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| InChIKey | VXALZEHUUVEFBN-GOSISDBHSA-N |
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| XLogP | 5.57 |
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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 | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 482.54 |
| LogP ≤ 5 | 5.57 |
| 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-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266471) is 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1nnn(C)c1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VXALZEHUUVEFBN-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-18(19-6-4-3-5-7-19)36-27(35)29-25-24(32(2)31-30-25)22-10-8-20(9-11-22)21-12-14-23(15-13-21)28(16-17-28)26(33)34/h3-15,18H,16-17H2,1-2H3,(H,29,35)(H,33,34)/t18-/m1/s1.
What are the key properties of 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).