methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate

C29H37N5O6S2 — CID 10483924

IUPACmethyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
SMILESCCCCc1nc(SC)c(C(=O)NCC(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C29H37N5O6S2/c1-5-7-12-24-32-28(41-4)26(27(36)31-18-25(35)40-3)34(24)19-20-13-15-21(16-14-20)22-10-8-9-11-23(22)42(38,39)33-29(37)30-17-6-2/h8-11,13-16H,5-7,12,17-19H2,1-4H3,(H,31,36)(H2,30,33,37)
InChIKeyOPKBKIRJNSQTDY-UHFFFAOYSA-N
MW615.78 g/mol
LogP3.96
Rot. Bonds14

About methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate

methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate (PubChem CID 10483924) has the molecular formula C29H37N5O6S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
PubChem CID10483924
Molecular FormulaC29H37N5O6S2
Molecular Weight615.78 g/mol
Exact Mass615.22
IUPAC Namemethyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
SMILESCCCCc1nc(SC)c(C(=O)NCC(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1
InChIInChI=1S/C29H37N5O6S2/c1-5-7-12-24-32-28(41-4)26(27(36)31-18-25(35)40-3)34(24)19-20-13-15-21(16-14-20)22-10-8-9-11-23(22)42(38,39)33-29(37)30-17-6-2/h8-11,13-16H,5-7,12,17-19H2,1-4H3,(H,31,36)(H2,30,33,37)
InChIKeyOPKBKIRJNSQTDY-UHFFFAOYSA-N
XLogP3.96
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate with MolForge

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Related Compounds

1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
1-[2-[4-[(2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 10028954
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11585346
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 86754743
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate (CID 10483924) is methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate is CCCCc1nc(SC)c(C(=O)NCC(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.
What is the InChIKey of methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate?
The InChIKey is OPKBKIRJNSQTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S2/c1-5-7-12-24-32-28(41-4)26(27(36)31-18-25(35)40-3)34(24)19-20-13-15-21(16-14-20)22-10-8-9-11-23(22)42(38,39)33-29(37)30-17-6-2/h8-11,13-16H,5-7,12,17-19H2,1-4H3,(H,31,36)(H2,30,33,37).
What are the key properties of methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate?
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate has a molecular weight of 615.78 g/mol, XLogP of 3.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 10483924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).