About 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983358) has the molecular formula C29H37N3O4S
and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| PubChem CID | 59983358 |
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| Molecular Formula | C29H37N3O4S |
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| Molecular Weight | 523.70 g/mol |
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| Exact Mass | 523.25 |
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| IUPAC Name | 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| SMILES | COc1ccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCCC(C)C)c2C)c(C)c1 |
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| InChI | InChI=1S/C29H37N3O4S/c1-18(2)9-8-16-32-20(4)25(27(33)30-24-15-12-22(36-7)17-19(24)3)31-26(32)21-10-13-23(14-11-21)37-29(5,6)28(34)35/h10-15,17-18H,8-9,16H2,1-7H3,(H,30,33)(H,34,35) |
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| InChIKey | ADHSWZBGVNGONJ-UHFFFAOYSA-N |
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| XLogP | 6.82 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.70 |
| LogP ≤ 5 | 6.82 |
| 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-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983358) is 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COc1ccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCCC(C)C)c2C)c(C)c1.
What is the InChIKey of 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is ADHSWZBGVNGONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-18(2)9-8-16-32-20(4)25(27(33)30-24-15-12-22(36-7)17-19(24)3)31-26(32)21-10-13-23(14-11-21)37-29(5,6)28(34)35/h10-15,17-18H,8-9,16H2,1-7H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 523.70 g/mol, XLogP of 6.82, 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-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).