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

C27H34N4O5S3 — CID 10077138

IUPAC2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SCSC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C27H34N4O5S3/c1-4-6-11-23-29-25(38-18-37-3)24(26(32)33)31(23)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)39(35,36)30-27(34)28-16-5-2/h7-10,12-15H,4-6,11,16-18H2,1-3H3,(H,32,33)(H2,28,30,34)
InChIKeyMPSGJHRVBDTJJR-UHFFFAOYSA-N
MW590.79 g/mol
LogP5.45
Rot. Bonds14

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

2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 10077138) has the molecular formula C27H34N4O5S3 and a molecular weight of 590.79 g/mol. Its IUPAC name is 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID10077138
Molecular FormulaC27H34N4O5S3
Molecular Weight590.79 g/mol
Exact Mass590.17
IUPAC Name2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(SCSC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C27H34N4O5S3/c1-4-6-11-23-29-25(38-18-37-3)24(26(32)33)31(23)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)39(35,36)30-27(34)28-16-5-2/h7-10,12-15H,4-6,11,16-18H2,1-3H3,(H,32,33)(H2,28,30,34)
InChIKeyMPSGJHRVBDTJJR-UHFFFAOYSA-N
XLogP5.45
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-5-(4-hydroxybutylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10031529
2-Butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazole-4-carboxylic acid
CID 10052763

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 10077138) is 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(SCSC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.
What is the InChIKey of 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is MPSGJHRVBDTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S3/c1-4-6-11-23-29-25(38-18-37-3)24(26(32)33)31(23)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)39(35,36)30-27(34)28-16-5-2/h7-10,12-15H,4-6,11,16-18H2,1-3H3,(H,32,33)(H2,28,30,34).
What are the key properties of 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 590.79 g/mol, XLogP of 5.45, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(methylsulfanylmethylsulfanyl)-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 10077138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).