2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

C22H30FN5O9S — CID 123485026

About 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 123485026) has the molecular formula C22H30FN5O9S and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
• PubChem CID: 123485026
• Molecular Formula: C22H30FN5O9S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.17
• IUPAC Name: 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
• SMILES: COc1ccc(S(=O)(=O)N(Cc2cn(C3OC4C(CO)C(O)C(O)C43F)nn2)C(C(=O)NO)C(C)C)cc1
• InChI: InChI=1S/C22H30FN5O9S/c1-11(2)16(20(32)25-33)28(38(34,35)14-6-4-13(36-3)5-7-14)9-12-8-27(26-24-12)21-22(23)18(31)17(30)15(10-29)19(22)37-21/h4-8,11,15-19,21,29-31,33H,9-10H2,1-3H3,(H,25,32)
• InChIKey: QJYJVGPXNNHXTN-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 196.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?

The IUPAC name of 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (CID 123485026) is 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.

What is the SMILES notation for 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?

The canonical SMILES for 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is COc1ccc(S(=O)(=O)N(Cc2cn(C3OC4C(CO)C(O)C(O)C43F)nn2)C(C(=O)NO)C(C)C)cc1.

What is the InChIKey of 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?

The InChIKey is QJYJVGPXNNHXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O9S/c1-11(2)16(20(32)25-33)28(38(34,35)14-6-4-13(36-3)5-7-14)9-12-8-27(26-24-12)21-22(23)18(31)17(30)15(10-29)19(22)37-21/h4-8,11,15-19,21,29-31,33H,9-10H2,1-3H3,(H,25,32).

What are the key properties of 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?

2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 559.57 g/mol, XLogP of -1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 123485026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).