About 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid
3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 19104220) has the molecular formula C28H37N3O5
and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid |
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| PubChem CID | 19104220 |
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| Molecular Formula | C28H37N3O5 |
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| Molecular Weight | 495.62 g/mol |
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| Exact Mass | 495.27 |
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| IUPAC Name | 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid |
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| SMILES | O=C(O)CCc1ccccc1CN1C(=O)CCC1c1nc(C(=O)NCCCCC2CCCCC2)co1 |
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| InChI | InChI=1S/C28H37N3O5/c32-25-15-14-24(31(25)18-22-12-5-4-11-21(22)13-16-26(33)34)28-30-23(19-36-28)27(35)29-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,24H,1-3,6-10,13-18H2,(H,29,35)(H,33,34) |
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| InChIKey | HMUZODWLPYBTPS-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 112.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 495.62 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid (CID 19104220) is 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1CN1C(=O)CCC1c1nc(C(=O)NCCCCC2CCCCC2)co1.
What is the InChIKey of 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is HMUZODWLPYBTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c32-25-15-14-24(31(25)18-22-12-5-4-11-21(22)13-16-26(33)34)28-30-23(19-36-28)27(35)29-17-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,24H,1-3,6-10,13-18H2,(H,29,35)(H,33,34).
What are the key properties of 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid?
3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 495.62 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-5-oxopyrrolidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 19104220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).