4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid

C20H26ClN3O3S — CID 75951837

IUPAC4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1nc(Cl)c(CNC(=O)C(C)CS)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-3-4-5-17-23-18(21)16(10-22-19(25)13(2)12-28)24(17)11-14-6-8-15(9-7-14)20(26)27/h6-9,13,28H,3-5,10-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyTWTOFVDNVACNCA-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.81
Rot. Bonds10

About 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 75951837) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID75951837
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1nc(Cl)c(CNC(=O)C(C)CS)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-3-4-5-17-23-18(21)16(10-22-19(25)13(2)12-28)24(17)11-14-6-8-15(9-7-14)20(26)27/h6-9,13,28H,3-5,10-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyTWTOFVDNVACNCA-UHFFFAOYSA-N
XLogP3.81
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid
CID 87219092
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 71554066
4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid
CID 87218458
2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218509
4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87743359
(2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid
CID 67820136
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid (CID 75951837) is 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1nc(Cl)c(CNC(=O)C(C)CS)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is TWTOFVDNVACNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-3-4-5-17-23-18(21)16(10-22-19(25)13(2)12-28)24(17)11-14-6-8-15(9-7-14)20(26)27/h6-9,13,28H,3-5,10-12H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 423.97 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 75951837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).