2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C27H33N3O4S — CID 59983246

IUPAC2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C27H33N3O4S/c1-7-34-15-14-30-19(4)23(25(31)28-22-13-8-17(2)16-18(22)3)29-24(30)20-9-11-21(12-10-20)35-27(5,6)26(32)33/h8-13,16H,7,14-15H2,1-6H3,(H,28,31)(H,32,33)
InChIKeyJCIKYVYDIMWQHM-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.72
Rot. Bonds10

About 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983246) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983246
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C27H33N3O4S/c1-7-34-15-14-30-19(4)23(25(31)28-22-13-8-17(2)16-18(22)3)29-24(30)20-9-11-21(12-10-20)35-27(5,6)26(32)33/h8-13,16H,7,14-15H2,1-6H3,(H,28,31)(H,32,33)
InChIKeyJCIKYVYDIMWQHM-UHFFFAOYSA-N
XLogP5.72
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(4-fluoro-2-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983308
2-[4-[4-[(4-bromo-2-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983328
2-[4-[1-hexyl-4-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983263
2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
CID 59983437
2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983587
2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983536
2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983478
N-(2,4-dimethylphenyl)-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389070
N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylacetamide
CID 51329556
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
N-(2,4-dimethylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150262
N-(2,4-dimethylphenyl)-1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745758

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983246) is 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(C)cc2C)c1C.
What is the InChIKey of 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JCIKYVYDIMWQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-7-34-15-14-30-19(4)23(25(31)28-22-13-8-17(2)16-18(22)3)29-24(30)20-9-11-21(12-10-20)35-27(5,6)26(32)33/h8-13,16H,7,14-15H2,1-6H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 495.65 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).