4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid

C24H28N4O5S — CID 87218864

IUPAC4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccsc2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N4O5S/c1-2-3-4-21-25-13-20(28(21)14-16-5-7-18(8-6-16)24(31)32)23(30)26-19(12-22(29)27-33)11-17-9-10-34-15-17/h5-10,13,15,19,33H,2-4,11-12,14H2,1H3,(H,26,30)(H,27,29)(H,31,32)/t19-/m1/s1
InChIKeyDFLHBQDSPKHKIT-LJQANCHMSA-N
MW484.58 g/mol
LogP3.27
Rot. Bonds12

About 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 87218864) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID87218864
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccsc2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N4O5S/c1-2-3-4-21-25-13-20(28(21)14-16-5-7-18(8-6-16)24(31)32)23(30)26-19(12-22(29)27-33)11-17-9-10-34-15-17/h5-10,13,15,19,33H,2-4,11-12,14H2,1H3,(H,26,30)(H,27,29)(H,31,32)/t19-/m1/s1
InChIKeyDFLHBQDSPKHKIT-LJQANCHMSA-N
XLogP3.27
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-butyl-5-[[(2R)-1-(2,4-dichlorophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218866
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
[4-(trifluoromethoxy)phenyl]methyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
CID 87219158
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-[[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
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-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 151763355
2-butyl-N-[(2R)-1-phenyl-3-sulfanylpropan-2-yl]-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxamide
CID 87219089
4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218990

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid (CID 87218864) is 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccsc2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is DFLHBQDSPKHKIT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-2-3-4-21-25-13-20(28(21)14-16-5-7-18(8-6-16)24(31)32)23(30)26-19(12-22(29)27-33)11-17-9-10-34-15-17/h5-10,13,15,19,33H,2-4,11-12,14H2,1H3,(H,26,30)(H,27,29)(H,31,32)/t19-/m1/s1.
What are the key properties of 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 484.58 g/mol, XLogP of 3.27, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87218864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).