About 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983294) has the molecular formula C31H33N3O4S
and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| PubChem CID | 59983294 |
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| Molecular Formula | C31H33N3O4S |
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| Molecular Weight | 543.69 g/mol |
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| Exact Mass | 543.22 |
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| IUPAC Name | 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| SMILES | CCc1ccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)cc1 |
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| InChI | InChI=1S/C31H33N3O4S/c1-5-22-11-15-24(16-12-22)32-29(35)27-21(2)34(19-20-38-25-9-7-6-8-10-25)28(33-27)23-13-17-26(18-14-23)39-31(3,4)30(36)37/h6-18H,5,19-20H2,1-4H3,(H,32,35)(H,36,37) |
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| InChIKey | SEVGMOFFJLJJTB-UHFFFAOYSA-N |
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| XLogP | 6.71 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 543.69 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983294) is 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCc1ccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)cc1.
What is the InChIKey of 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is SEVGMOFFJLJJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-5-22-11-15-24(16-12-22)32-29(35)27-21(2)34(19-20-38-25-9-7-6-8-10-25)28(33-27)23-13-17-26(18-14-23)39-31(3,4)30(36)37/h6-18H,5,19-20H2,1-4H3,(H,32,35)(H,36,37).
What are the key properties of 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 543.69 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-ethylphenyl)carbamoyl]-5-methyl-1-(2-phenoxyethyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).