[1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide

C26H34F2NO11S2- — CID 140750709

About [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide

[1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide (PubChem CID 140750709) has the molecular formula C26H34F2NO11S2- and a molecular weight of 638.68 g/mol. Its IUPAC name is [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide.

Molecular Properties

• Compound Name: [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide
• PubChem CID: 140750709
• Molecular Formula: C26H34F2NO11S2-
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.15
• IUPAC Name: [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide
• SMILES: CCC(C)(C)OC(=O)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
• InChI: InChI=1S/C26H34F2NO11S2/c1-4-23(2,3)38-21(31)24-8-13-5-14(9-24)11-25(10-13,12-24)39-22(32)26(27,28)41(33,34)29-42(35,36)40-18-15-6-16-17(7-15)20(30)37-19(16)18/h13-19H,4-12H2,1-3H3/q-1
• InChIKey: RMXHZMLFPZICBK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 170.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide?

The IUPAC name of [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide (CID 140750709) is [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide.

What is the SMILES notation for [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide?

The canonical SMILES for [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide is CCC(C)(C)OC(=O)C12CC3CC(CC(OC(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.

What is the InChIKey of [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide?

The InChIKey is RMXHZMLFPZICBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2NO11S2/c1-4-23(2,3)38-21(31)24-8-13-5-14(9-24)11-25(10-13,12-24)39-22(32)26(27,28)41(33,34)29-42(35,36)40-18-15-6-16-17(7-15)20(30)37-19(16)18/h13-19H,4-12H2,1-3H3/q-1.

What are the key properties of [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide?

[1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide has a molecular weight of 638.68 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1-difluoro-2-[[3-(2-methylbutan-2-yloxycarbonyl)-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonyl]azanide is sourced from PubChem (CID 140750709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).