3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide

C33H37N5O6S — CID 87218862

About 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide

3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide (PubChem CID 87218862) has the molecular formula C33H37N5O6S and a molecular weight of 631.76 g/mol. Its IUPAC name is 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
• PubChem CID: 87218862
• Molecular Formula: C33H37N5O6S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.25
• IUPAC Name: 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
• SMILES: CCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
• InChI: InChI=1S/C33H37N5O6S/c1-3-4-14-31-34-21-29(33(41)35-27(20-32(40)36-42)19-24-10-6-5-7-11-24)38(31)22-25-15-17-26(18-16-25)28-12-8-9-13-30(28)45(43,44)37-23(2)39/h5-13,15-18,21,27,42H,3-4,14,19-20,22H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t27-/m1/s1
• InChIKey: SWCXVDFUGKXPTC-HHHXNRCGSA-N
• XLogP: 4.00
• TPSA: 159.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide?

The IUPAC name of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide (CID 87218862) is 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide.

What is the SMILES notation for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide?

The canonical SMILES for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide is CCCCc1ncc(C(=O)N[C@@H](CC(=O)NO)Cc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.

What is the InChIKey of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide?

The InChIKey is SWCXVDFUGKXPTC-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H37N5O6S/c1-3-4-14-31-34-21-29(33(41)35-27(20-32(40)36-42)19-24-10-6-5-7-11-24)38(31)22-25-15-17-26(18-16-25)28-12-8-9-13-30(28)45(43,44)37-23(2)39/h5-13,15-18,21,27,42H,3-4,14,19-20,22H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t27-/m1/s1.

What are the key properties of 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide?

3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide has a molecular weight of 631.76 g/mol, XLogP of 4.00, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 87218862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).