4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid

C25H30N4O6S — CID 87219088

About 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid

4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid (PubChem CID 87219088) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid
• PubChem CID: 87219088
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid
• SMILES: CCCCc1ncc(C(=O)NC(CC(=O)NO)Cc2ccccc2)n1Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C25H30N4O6S/c1-2-3-9-23-26-16-22(29(23)17-19-10-12-21(13-11-19)36(33,34)35)25(31)27-20(15-24(30)28-32)14-18-7-5-4-6-8-18/h4-8,10-13,16,20,32H,2-3,9,14-15,17H2,1H3,(H,27,31)(H,28,30)(H,33,34,35)
• InChIKey: AMFPDGQEFKSWPX-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 150.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid?

The IUPAC name of 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid (CID 87219088) is 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid.

What is the SMILES notation for 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid?

The canonical SMILES for 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid is CCCCc1ncc(C(=O)NC(CC(=O)NO)Cc2ccccc2)n1Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid?

The InChIKey is AMFPDGQEFKSWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-2-3-9-23-26-16-22(29(23)17-19-10-12-21(13-11-19)36(33,34)35)25(31)27-20(15-24(30)28-32)14-18-7-5-4-6-8-18/h4-8,10-13,16,20,32H,2-3,9,14-15,17H2,1H3,(H,27,31)(H,28,30)(H,33,34,35).

What are the key properties of 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid?

4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid has a molecular weight of 514.60 g/mol, XLogP of 2.76, 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-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 87219088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).