N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

C19H21N3O7S — CID 129021365

About N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129021365) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 129021365
• Molecular Formula: C19H21N3O7S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.11
• IUPAC Name: N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
• SMILES: CC(CCN1Cc2cc(C#CC#CC3(O)COC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C19H21N3O7S/c1-18(16(23)20-26,30(2,27)28)7-8-21-11-15-9-14(10-22(15)17(21)24)5-3-4-6-19(25)12-29-13-19/h9-10,25-26H,7-8,11-13H2,1-2H3,(H,20,23)
• InChIKey: UOIRKRQJXJETJS-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 138.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	-0.91
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 N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 129021365) is N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

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

The canonical SMILES for N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCN1Cc2cc(C#CC#CC3(O)COC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.

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

The InChIKey is UOIRKRQJXJETJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-18(16(23)20-26,30(2,27)28)7-8-21-11-15-9-14(10-22(15)17(21)24)5-3-4-6-19(25)12-29-13-19/h9-10,25-26H,7-8,11-13H2,1-2H3,(H,20,23).

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

N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 435.46 g/mol, XLogP of -0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129021365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).