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

C25H28ClN5O5 — CID 87218908

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

4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 87218908) has the molecular formula C25H28ClN5O5 and a molecular weight of 513.98 g/mol. Its IUPAC name is 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 87218908
• Molecular Formula: C25H28ClN5O5
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.18
• IUPAC Name: 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)N[C@@H](CC(=O)NO)Cc2ccncc2)n1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H28ClN5O5/c1-2-3-4-20-29-23(26)22(31(20)15-17-5-7-18(8-6-17)25(34)35)24(33)28-19(14-21(32)30-36)13-16-9-11-27-12-10-16/h5-12,19,36H,2-4,13-15H2,1H3,(H,28,33)(H,30,32)(H,34,35)/t19-/m1/s1
• InChIKey: GEOIVEFUUQCJMP-LJQANCHMSA-N
• XLogP: 3.26
• TPSA: 146.44 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	513.98
LogP ≤ 5	3.26
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 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) is 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1nc(Cl)c(C(=O)N[C@@H](CC(=O)NO)Cc2ccncc2)n1Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?

The InChIKey is GEOIVEFUUQCJMP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28ClN5O5/c1-2-3-4-20-29-23(26)22(31(20)15-17-5-7-18(8-6-17)25(34)35)24(33)28-19(14-21(32)30-36)13-16-9-11-27-12-10-16/h5-12,19,36H,2-4,13-15H2,1H3,(H,28,33)(H,30,32)(H,34,35)/t19-/m1/s1.

What are the key properties of 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid?

4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 513.98 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87218908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).