About 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid
3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid (PubChem CID 121426862) has the molecular formula C33H38N2O4
and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid.
Molecular Properties
| Compound Name | 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid |
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| PubChem CID | 121426862 |
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| Molecular Formula | C33H38N2O4 |
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| Molecular Weight | 526.68 g/mol |
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| Exact Mass | 526.28 |
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| IUPAC Name | 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid |
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| SMILES | CCOc1cncc(-c2ccc(C(C(=O)Nc3cccc(C(CC(=O)O)C4CC4)c3C)C3CCCC3)cc2)c1 |
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| InChI | InChI=1S/C33H38N2O4/c1-3-39-27-17-26(19-34-20-27)22-11-15-25(16-12-22)32(24-7-4-5-8-24)33(38)35-30-10-6-9-28(21(30)2)29(18-31(36)37)23-13-14-23/h6,9-12,15-17,19-20,23-24,29,32H,3-5,7-8,13-14,18H2,1-2H3,(H,35,38)(H,36,37) |
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| InChIKey | BKFURPOUIAFQSU-UHFFFAOYSA-N |
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| XLogP | 7.34 |
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| TPSA | 88.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.68 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid (CID 121426862) is 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid is CCOc1cncc(-c2ccc(C(C(=O)Nc3cccc(C(CC(=O)O)C4CC4)c3C)C3CCCC3)cc2)c1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid?
The InChIKey is BKFURPOUIAFQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-3-39-27-17-26(19-34-20-27)22-11-15-25(16-12-22)32(24-7-4-5-8-24)33(38)35-30-10-6-9-28(21(30)2)29(18-31(36)37)23-13-14-23/h6,9-12,15-17,19-20,23-24,29,32H,3-5,7-8,13-14,18H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid?
3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid has a molecular weight of 526.68 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121426862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).