2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride

C31H39ClN2O8 — CID 67808103

IUPAC2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride
SMILESCCCC1(COC(=O)C(C)(C)C)NC(C(C)(C)O)=C(C(=O)O)N1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1.Cl
InChIInChI=1S/C31H38N2O8.ClH/c1-7-16-31(18-41-28(39)29(2,3)4)32-25(30(5,6)40)23(26(35)36)33(31)17-19-12-14-20(15-13-19)21-10-8-9-11-22(21)24(34)27(37)38;/h8-15,32,40H,7,16-18H2,1-6H3,(H,35,36)(H,37,38);1H
InChIKeyCAEVJYZSNQWYTM-UHFFFAOYSA-N
MW603.11 g/mol
LogP4.60
Rot. Bonds11

About 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride

2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride (PubChem CID 67808103) has the molecular formula C31H39ClN2O8 and a molecular weight of 603.11 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride
PubChem CID67808103
Molecular FormulaC31H39ClN2O8
Molecular Weight603.11 g/mol
Exact Mass602.24
IUPAC Name2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride
SMILESCCCC1(COC(=O)C(C)(C)C)NC(C(C)(C)O)=C(C(=O)O)N1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1.Cl
InChIInChI=1S/C31H38N2O8.ClH/c1-7-16-31(18-41-28(39)29(2,3)4)32-25(30(5,6)40)23(26(35)36)33(31)17-19-12-14-20(15-13-19)21-10-8-9-11-22(21)24(34)27(37)38;/h8-15,32,40H,7,16-18H2,1-6H3,(H,35,36)(H,37,38);1H
InChIKeyCAEVJYZSNQWYTM-UHFFFAOYSA-N
XLogP4.60
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.11
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid
CID 67626401
5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 19378943
tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate
CID 19815392
tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate
CID 173281799
5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid
CID 68811664
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
CID 70397634
CID 70397634
tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 53397861
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate
CID 54387034
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740110
2-[4-[(5-but-1-ynyl-3-sulfanyl-2H-triazol-1-yl)methyl]phenyl]benzoic acid
CID 87924971

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride (CID 67808103) is 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride is CCCC1(COC(=O)C(C)(C)C)NC(C(C)(C)O)=C(C(=O)O)N1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1.Cl.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride?
The InChIKey is CAEVJYZSNQWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O8.ClH/c1-7-16-31(18-41-28(39)29(2,3)4)32-25(30(5,6)40)23(26(35)36)33(31)17-19-12-14-20(15-13-19)21-10-8-9-11-22(21)24(34)27(37)38;/h8-15,32,40H,7,16-18H2,1-6H3,(H,35,36)(H,37,38);1H.
What are the key properties of 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride?
2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride has a molecular weight of 603.11 g/mol, XLogP of 4.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxymethyl)-5-(2-hydroxypropan-2-yl)-3-[[4-(2-oxalophenyl)phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 67808103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).