2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C29H38N4O6S2 — CID 10031529

IUPAC2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SCCCCO)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C29H38N4O6S2/c1-3-5-12-25-31-27(40-19-9-8-18-34)26(28(35)36)33(25)20-21-13-15-22(16-14-21)23-10-6-7-11-24(23)41(38,39)32-29(37)30-17-4-2/h6-7,10-11,13-16,34H,3-5,8-9,12,17-20H2,1-2H3,(H,35,36)(H2,30,32,37)
InChIKeyXQBUHTSATCLSSG-UHFFFAOYSA-N
MW602.78 g/mol
LogP4.90
Rot. Bonds16

About 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 10031529) has the molecular formula C29H38N4O6S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID10031529
Molecular FormulaC29H38N4O6S2
Molecular Weight602.78 g/mol
Exact Mass602.22
IUPAC Name2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SCCCCO)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C29H38N4O6S2/c1-3-5-12-25-31-27(40-19-9-8-18-34)26(28(35)36)33(25)20-21-13-15-22(16-14-21)23-10-6-7-11-24(23)41(38,39)32-29(37)30-17-4-2/h6-7,10-11,13-16,34H,3-5,8-9,12,17-20H2,1-2H3,(H,35,36)(H2,30,32,37)
InChIKeyXQBUHTSATCLSSG-UHFFFAOYSA-N
XLogP4.90
TPSA150.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2''-Propylaminocarbonylsulfamoyl-biphenyl-4-ylmethyl)-5-methylsulfanyl-2-propyl-3H-imidazole-4-carboxylic acid
CID 9807029
Fonsartan free acid
CID 9809280
2-Butyl-5-methylsulfanyl-3-[[4-[2-[(2-phenylacetyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10053916
2-Butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 10370151
ethyl 2-butyl-4-(methylthio)-1-[[2'-[[[(propylamino)-carbonyl]-amino]-sulfonyl]-(1,1'-biphenyl)-4-yl]-methyl]-1H-imidazole-5-carboxylate
CID 10393298
Potassium;2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 23666226
2-Butyl-5-methylsulfanyl-3-[[4-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 9985883
Benzyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 9986534
2-Butyl-5-(difluoromethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10008410
2-Butyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-5-(2,2,2-trifluoroethylsulfanyl)imidazole-4-carboxylic acid
CID 10008911
2-Butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid
CID 10052763
2-Butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10077138

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 10031529) is 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(SCCCCO)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.
What is the InChIKey of 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is XQBUHTSATCLSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6S2/c1-3-5-12-25-31-27(40-19-9-8-18-34)26(28(35)36)33(25)20-21-13-15-22(16-14-21)23-10-6-7-11-24(23)41(38,39)32-29(37)30-17-4-2/h6-7,10-11,13-16,34H,3-5,8-9,12,17-20H2,1-2H3,(H,35,36)(H2,30,32,37).
What are the key properties of 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 602.78 g/mol, XLogP of 4.90, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 10031529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).