About 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983536) has the molecular formula C29H35N3O4S
and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| PubChem CID | 59983536 |
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| Molecular Formula | C29H35N3O4S |
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| Molecular Weight | 521.68 g/mol |
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| Exact Mass | 521.23 |
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| IUPAC Name | 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| SMILES | CC(=O)c1ccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCCC(C)C)c2C)cc1 |
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| InChI | InChI=1S/C29H35N3O4S/c1-18(2)8-7-17-32-19(3)25(27(34)30-23-13-9-21(10-14-23)20(4)33)31-26(32)22-11-15-24(16-12-22)37-29(5,6)28(35)36/h9-16,18H,7-8,17H2,1-6H3,(H,30,34)(H,35,36) |
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| InChIKey | BSBHFIAWQPHAET-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 101.29 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 | 521.68 |
| LogP ≤ 5 | 6.70 |
| 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-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983536) is 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CC(=O)c1ccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCCC(C)C)c2C)cc1.
What is the InChIKey of 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is BSBHFIAWQPHAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-18(2)8-7-17-32-19(3)25(27(34)30-23-13-9-21(10-14-23)20(4)33)31-26(32)22-11-15-24(16-12-22)37-29(5,6)28(35)36/h9-16,18H,7-8,17H2,1-6H3,(H,30,34)(H,35,36).
What are the key properties of 2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 521.68 g/mol, XLogP of 6.70, 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-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).