sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C10H15N4NaO8S2 — CID 172692950

IUPACsodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(=O)NCCS(N)(=O)=O.[Na+]
InChIInChI=1S/C10H16N4O8S2.Na/c1-6-4-7-5-13(10(16)14(7)22-24(19,20)21)8(6)9(15)12-2-3-23(11,17)18;/h4,7-8H,2-3,5H2,1H3,(H,12,15)(H2,11,17,18)(H,19,20,21);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeyBXUOZLOZUXZHBJ-WLYNEOFISA-M
MW406.37 g/mol
LogP-5.78
Rot. Bonds6

About sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 172692950) has the molecular formula C10H15N4NaO8S2 and a molecular weight of 406.37 g/mol. Its IUPAC name is sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID172692950
Molecular FormulaC10H15N4NaO8S2
Molecular Weight406.37 g/mol
Exact Mass406.02
IUPAC Namesodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(=O)NCCS(N)(=O)=O.[Na+]
InChIInChI=1S/C10H16N4O8S2.Na/c1-6-4-7-5-13(10(16)14(7)22-24(19,20)21)8(6)9(15)12-2-3-23(11,17)18;/h4,7-8H,2-3,5H2,1H3,(H,12,15)(H2,11,17,18)(H,19,20,21);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeyBXUOZLOZUXZHBJ-WLYNEOFISA-M
XLogP-5.78
TPSA179.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 5-5.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 155922452
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 172676096
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
ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 161090030
(2S,5R)-6-hydroxy-3-methyl-7-oxo-N-(3-sulfamoylpropyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
CID 134352740
sodium [(2S,5S)-2-carbamoyl-3-ethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 71765689
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150842831
[(2S,5R)-2-[(3,3-difluorocyclobutyl)carbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 172807597
[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 148647921
[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150771071
lithium 2-[[(2S,5R)-2-(cyclopropylmethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 175759453
ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134352547

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 172692950) is sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(=O)NCCS(N)(=O)=O.[Na+].
What is the InChIKey of sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is BXUOZLOZUXZHBJ-WLYNEOFISA-M. The full InChI is InChI=1S/C10H16N4O8S2.Na/c1-6-4-7-5-13(10(16)14(7)22-24(19,20)21)8(6)9(15)12-2-3-23(11,17)18;/h4,7-8H,2-3,5H2,1H3,(H,12,15)(H2,11,17,18)(H,19,20,21);/q;+1/p-1/t7-,8+;/m1./s1.
What are the key properties of sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 406.37 g/mol, XLogP of -5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 172692950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).