4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C23H26N4O6S — CID 129021387

About 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129021387) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 129021387
• Molecular Formula: C23H26N4O6S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.16
• IUPAC Name: 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: CC(CCN1Cc2cc(C#Cc3ccc(C4(N)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C23H26N4O6S/c1-22(20(28)25-30,34(2,31)32)9-10-26-13-19-11-17(12-27(19)21(26)29)4-3-16-5-7-18(8-6-16)23(24)14-33-15-23/h5-8,11-12,30H,9-10,13-15,24H2,1-2H3,(H,25,28)
• InChIKey: JABRZMHOLNFIQQ-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 143.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129021387) is 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCN1Cc2cc(C#Cc3ccc(C4(N)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.

What is the InChIKey of 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is JABRZMHOLNFIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-22(20(28)25-30,34(2,31)32)9-10-26-13-19-11-17(12-27(19)21(26)29)4-3-16-5-7-18(8-6-16)23(24)14-33-15-23/h5-8,11-12,30H,9-10,13-15,24H2,1-2H3,(H,25,28).

What are the key properties of 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 486.55 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129021387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).