About 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid
3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid (PubChem CID 155025063) has the molecular formula C26H34FN5O5
and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid |
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| PubChem CID | 155025063 |
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| Molecular Formula | C26H34FN5O5 |
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| Molecular Weight | 515.59 g/mol |
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| Exact Mass | 515.25 |
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| IUPAC Name | 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid |
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| SMILES | CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)O |
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| InChI | InChI=1S/C26H34FN5O5/c1-3-22(33)29-20(26(36)37)15-16-10-11-19(18(27)14-16)30-25(35)23(17-8-6-5-7-9-17)31-24(34)21-12-13-28-32(21)4-2/h10-14,17,20,23H,3-9,15H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37) |
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| InChIKey | DQAHJOCGDPQSMO-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 142.42 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 515.59 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid?
The IUPAC name of 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid (CID 155025063) is 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid?
The canonical SMILES for 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid is CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)O.
What is the InChIKey of 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid?
The InChIKey is DQAHJOCGDPQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O5/c1-3-22(33)29-20(26(36)37)15-16-10-11-19(18(27)14-16)30-25(35)23(17-8-6-5-7-9-17)31-24(34)21-12-13-28-32(21)4-2/h10-14,17,20,23H,3-9,15H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37).
What are the key properties of 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid?
3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid has a molecular weight of 515.59 g/mol, XLogP of 2.88, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoic acid is sourced from PubChem (CID 155025063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).