hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

C18H29FN4O7S — CID 162644143

IUPAChexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCCCCCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCCS(N)(=O)=O
InChIInChI=1S/C18H29FN4O7S/c1-3-4-5-6-8-29-17(25)15(19)30-23-13-10-12(2)14(22(11-13)18(23)26)16(24)21-7-9-31(20,27)28/h10,13-15H,3-9,11H2,1-2H3,(H,21,24)(H2,20,27,28)/t13-,14+,15-/m1/s1
InChIKeyGLLBUGMHBMTQTL-QLFBSQMISA-N
MW464.52 g/mol
LogP0.18
Rot. Bonds12

About hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 162644143) has the molecular formula C18H29FN4O7S and a molecular weight of 464.52 g/mol. Its IUPAC name is hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

Compound Namehexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
PubChem CID162644143
Molecular FormulaC18H29FN4O7S
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Namehexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCCCCCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCCS(N)(=O)=O
InChIInChI=1S/C18H29FN4O7S/c1-3-4-5-6-8-29-17(25)15(19)30-23-13-10-12(2)14(22(11-13)18(23)26)16(24)21-7-9-31(20,27)28/h10,13-15H,3-9,11H2,1-2H3,(H,21,24)(H2,20,27,28)/t13-,14+,15-/m1/s1
InChIKeyGLLBUGMHBMTQTL-QLFBSQMISA-N
XLogP0.18
TPSA148.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The IUPAC name of hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 162644143) is hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.
What is the SMILES notation for hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The canonical SMILES for hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is CCCCCCOC(=O)[C@H](F)ON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NCCS(N)(=O)=O.
What is the InChIKey of hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The InChIKey is GLLBUGMHBMTQTL-QLFBSQMISA-N. The full InChI is InChI=1S/C18H29FN4O7S/c1-3-4-5-6-8-29-17(25)15(19)30-23-13-10-12(2)14(22(11-13)18(23)26)16(24)21-7-9-31(20,27)28/h10,13-15H,3-9,11H2,1-2H3,(H,21,24)(H2,20,27,28)/t13-,14+,15-/m1/s1.
What are the key properties of hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 464.52 g/mol, XLogP of 0.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 162644143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).