4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid

C21H27N7O3 — CID 139628262

IUPAC4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C(=O)N(CC(C)C)c2nn[nH]n2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27N7O3/c1-4-5-6-18-22-11-17(19(29)28(12-14(2)3)21-23-25-26-24-21)27(18)13-15-7-9-16(10-8-15)20(30)31/h7-11,14H,4-6,12-13H2,1-3H3,(H,30,31)(H,23,24,25,26)
InChIKeyGXQPIXWHKPGFDJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.79
Rot. Bonds10

About 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 139628262) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID139628262
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C(=O)N(CC(C)C)c2nn[nH]n2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27N7O3/c1-4-5-6-18-22-11-17(19(29)28(12-14(2)3)21-23-25-26-24-21)27(18)13-15-7-9-16(10-8-15)20(30)31/h7-11,14H,4-6,12-13H2,1-3H3,(H,30,31)(H,23,24,25,26)
InChIKeyGXQPIXWHKPGFDJ-UHFFFAOYSA-N
XLogP2.79
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate
CID 15231685
methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate
CID 139628193
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
methyl 4-[[2-butyl-5-[2H-tetrazol-5-yl-[(5-thiophen-2-ylthiophen-2-yl)methyl]carbamoyl]imidazol-1-yl]methyl]benzoate
CID 139628176
4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218990
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
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide
CID 87219089
2-butyl-N-(4-methyl-1-sulfanylpentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 71465472
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one
CID 160767876

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid (CID 139628262) is 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(C(=O)N(CC(C)C)c2nn[nH]n2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is GXQPIXWHKPGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-4-5-6-18-22-11-17(19(29)28(12-14(2)3)21-23-25-26-24-21)27(18)13-15-7-9-16(10-8-15)20(30)31/h7-11,14H,4-6,12-13H2,1-3H3,(H,30,31)(H,23,24,25,26).
What are the key properties of 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 425.49 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[2-methylpropyl(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 139628262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).