2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C27H33N3O3S — CID 59983395

IUPAC2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1c(C(=O)Nc2ccc(CC)cc2)cnc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C27H33N3O3S/c1-5-7-8-17-30-23(25(31)29-21-13-9-19(6-2)10-14-21)18-28-24(30)20-11-15-22(16-12-20)34-27(3,4)26(32)33/h9-16,18H,5-8,17H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyZAIRQUXHWVTWKL-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.51
Rot. Bonds11

About 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983395) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983395
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1c(C(=O)Nc2ccc(CC)cc2)cnc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C27H33N3O3S/c1-5-7-8-17-30-23(25(31)29-21-13-9-19(6-2)10-14-21)18-28-24(30)20-11-15-22(16-12-20)34-27(3,4)26(32)33/h9-16,18H,5-8,17H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyZAIRQUXHWVTWKL-UHFFFAOYSA-N
XLogP6.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-hexyl-4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983378
N-(4-ethylphenyl)-5-methyl-2H-triazole-4-carboxamide
CID 110691732
N-(4-ethylphenyl)-2,2-dimethyl-N'-pentylpropanediamide
CID 108966385
N-(4-ethylphenyl)-2-methylpyrazole-3-carboxamide
CID 6464324
2-[4-[2-[(2-heptyl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 11626792
N-butyl-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108957863
5-N-(4-ethylphenyl)-3-N-(4-methylphenyl)pyridine-3,5-dicarboxamide
CID 109107992
N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3168857
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
N-(4-ethylphenyl)benzamide
CID 774063
2-[[3-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 70650887
2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
CID 46701474

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983395) is 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCn1c(C(=O)Nc2ccc(CC)cc2)cnc1-c1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is ZAIRQUXHWVTWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-5-7-8-17-30-23(25(31)29-21-13-9-19(6-2)10-14-21)18-28-24(30)20-11-15-22(16-12-20)34-27(3,4)26(32)33/h9-16,18H,5-8,17H2,1-4H3,(H,29,31)(H,32,33).
What are the key properties of 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 479.65 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).