4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid

C26H28Cl2N4O5 — CID 87218866

IUPAC4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccc(Cl)cc2Cl)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H28Cl2N4O5/c1-2-3-4-23-29-14-22(32(23)15-16-5-7-17(8-6-16)26(35)36)25(34)30-20(13-24(33)31-37)11-18-9-10-19(27)12-21(18)28/h5-10,12,14,20,37H,2-4,11,13,15H2,1H3,(H,30,34)(H,31,33)(H,35,36)/t20-/m1/s1
InChIKeyIPLJODQJDWHYLR-HXUWFJFHSA-N
MW547.44 g/mol
LogP4.52
Rot. Bonds12

About 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 87218866) has the molecular formula C26H28Cl2N4O5 and a molecular weight of 547.44 g/mol. Its IUPAC name is 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID87218866
Molecular FormulaC26H28Cl2N4O5
Molecular Weight547.44 g/mol
Exact Mass546.14
IUPAC Name4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccc(Cl)cc2Cl)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H28Cl2N4O5/c1-2-3-4-23-29-14-22(32(23)15-16-5-7-17(8-6-16)26(35)36)25(34)30-20(13-24(33)31-37)11-18-9-10-19(27)12-21(18)28/h5-10,12,14,20,37H,2-4,11,13,15H2,1H3,(H,30,34)(H,31,33)(H,35,36)/t20-/m1/s1
InChIKeyIPLJODQJDWHYLR-HXUWFJFHSA-N
XLogP4.52
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218864
4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid
CID 87219088
1,1,1-trifluoropropan-2-yl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
CID 87218688
1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
CID 87219030
[4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
CID 87219158
2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-[2-(trifluoromethyl)phenyl]butan-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxamide
CID 87219071
4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218908
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
CID 87218862
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218990
4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 151763355
3-[[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 67390838

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid (CID 87218866) is 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccc(Cl)cc2Cl)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is IPLJODQJDWHYLR-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28Cl2N4O5/c1-2-3-4-23-29-14-22(32(23)15-16-5-7-17(8-6-16)26(35)36)25(34)30-20(13-24(33)31-37)11-18-9-10-19(27)12-21(18)28/h5-10,12,14,20,37H,2-4,11,13,15H2,1H3,(H,30,34)(H,31,33)(H,35,36)/t20-/m1/s1.
What are the key properties of 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 547.44 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87218866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).