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

C20H24N4O5S — CID 135315772

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

4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 135315772) has the molecular formula C20H24N4O5S and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: 4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 135315772
• Molecular Formula: C20H24N4O5S
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.15
• IUPAC Name: 4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: [2H]CN1CC(C#CC#Cc2cc3n(c2)C(=O)N(CCC(C)(C(=O)NO)S(C)(=O)=O)C3)C1
• InChI: InChI=1S/C20H24N4O5S/c1-20(18(25)21-27,30(3,28)29)8-9-23-14-17-10-15(13-24(17)19(23)26)6-4-5-7-16-11-22(2)12-16/h10,13,16,27H,8-9,11-12,14H2,1-3H3,(H,21,25)/i2D
• InChIKey: ZGSSRMCYVIDZBN-VMNATFBRSA-N
• XLogP: -0.11
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 135315772) is 4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

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

The canonical SMILES for 4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is [2H]CN1CC(C#CC#Cc2cc3n(c2)C(=O)N(CCC(C)(C(=O)NO)S(C)(=O)=O)C3)C1.

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

The InChIKey is ZGSSRMCYVIDZBN-VMNATFBRSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-20(18(25)21-27,30(3,28)29)8-9-23-14-17-10-15(13-24(17)19(23)26)6-4-5-7-16-11-22(2)12-16/h10,13,16,27H,8-9,11-12,14H2,1-3H3,(H,21,25)/i2D.

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

4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 433.51 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 135315772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).