About 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983304) has the molecular formula C26H30FN3O4S
and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| PubChem CID | 59983304 |
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| Molecular Formula | C26H30FN3O4S |
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| Molecular Weight | 499.61 g/mol |
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| Exact Mass | 499.19 |
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| IUPAC Name | 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| SMILES | COCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(F)cc2C)c1C |
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| InChI | InChI=1S/C26H30FN3O4S/c1-16-15-19(27)9-12-21(16)28-24(31)22-17(2)30(13-6-14-34-5)23(29-22)18-7-10-20(11-8-18)35-26(3,4)25(32)33/h7-12,15H,6,13-14H2,1-5H3,(H,28,31)(H,32,33) |
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| InChIKey | LNWGMFMCXCHSNQ-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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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 | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.61 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983304) is 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(F)cc2C)c1C.
What is the InChIKey of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is LNWGMFMCXCHSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-16-15-19(27)9-12-21(16)28-24(31)22-17(2)30(13-6-14-34-5)23(29-22)18-7-10-20(11-8-18)35-26(3,4)25(32)33/h7-12,15H,6,13-14H2,1-5H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 499.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(3-methoxypropyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).