1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate

C32H40N4O8 — CID 87219030

About 1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate

1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate (PubChem CID 87219030) has the molecular formula C32H40N4O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 87219030
• Molecular Formula: C32H40N4O8
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.28
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(C(=O)NC(CC(=O)NO)Cc2ccccc2)n1Cc1ccc(C(=O)OC(C)OC(=O)OC(C)C)cc1
• InChI: InChI=1S/C32H40N4O8/c1-5-6-12-28-33-19-27(30(38)34-26(18-29(37)35-41)17-23-10-8-7-9-11-23)36(28)20-24-13-15-25(16-14-24)31(39)43-22(4)44-32(40)42-21(2)3/h7-11,13-16,19,21-22,26,41H,5-6,12,17-18,20H2,1-4H3,(H,34,38)(H,35,37)
• InChIKey: WOORCTMRIUEXMM-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 158.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate (CID 87219030) is 1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate.

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

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

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

The InChIKey is WOORCTMRIUEXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O8/c1-5-6-12-28-33-19-27(30(38)34-26(18-29(37)35-41)17-23-10-8-7-9-11-23)36(28)20-24-13-15-25(16-14-24)31(39)43-22(4)44-32(40)42-21(2)3/h7-11,13-16,19,21-22,26,41H,5-6,12,17-18,20H2,1-4H3,(H,34,38)(H,35,37).

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

1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 608.69 g/mol, XLogP of 4.57, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yloxycarbonyloxyethyl 4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 87219030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).