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

C25H31N5O5S — CID 129021406

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

4-[6-[2-[4-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129021406) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[6-[2-[4-(4-aminopiperidin-1-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-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 129021406
• Molecular Formula: C25H31N5O5S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.20
• IUPAC Name: 4-[6-[2-[4-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: CC(CCN1Cc2cc(C#Cc3ccc(N4CCC(N)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C25H31N5O5S/c1-25(23(31)27-33,36(2,34)35)11-14-29-17-22-15-19(16-30(22)24(29)32)4-3-18-5-7-21(8-6-18)28-12-9-20(26)10-13-28/h5-8,15-16,20,33H,9-14,17,26H2,1-2H3,(H,27,31)
• InChIKey: XMJOZVFYCHJWDB-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 137.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	1.30
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-(4-aminopiperidin-1-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-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129021406) is 4-[6-[2-[4-(4-aminopiperidin-1-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-(4-aminopiperidin-1-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-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCN1Cc2cc(C#Cc3ccc(N4CCC(N)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.

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

The InChIKey is XMJOZVFYCHJWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-25(23(31)27-33,36(2,34)35)11-14-29-17-22-15-19(16-30(22)24(29)32)4-3-18-5-7-21(8-6-18)28-12-9-20(26)10-13-28/h5-8,15-16,20,33H,9-14,17,26H2,1-2H3,(H,27,31).

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

4-[6-[2-[4-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 513.62 g/mol, XLogP of 1.30, 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-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129021406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).