sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C12H16N5NaO7S — CID 172777577

IUPACsodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCC(C)(C#N)C(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H17N5O7S.Na/c1-12(2,6-13)10(19)15-14-9(18)8-4-3-7-5-16(8)11(20)17(7)24-25(21,22)23;/h7-8H,3-5H2,1-2H3,(H,14,18)(H,15,19)(H,21,22,23);/q;+1/p-1/t7-,8-;/m1./s1
InChIKeyNUSJTKGZIBQZGQ-SCLLHFNJSA-M
MW397.35 g/mol
LogP-4.65
Rot. Bonds4

About sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 172777577) has the molecular formula C12H16N5NaO7S and a molecular weight of 397.35 g/mol. Its IUPAC name is sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID172777577
Molecular FormulaC12H16N5NaO7S
Molecular Weight397.35 g/mol
Exact Mass397.07
IUPAC Namesodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCC(C)(C#N)C(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H17N5O7S.Na/c1-12(2,6-13)10(19)15-14-9(18)8-4-3-7-5-16(8)11(20)17(7)24-25(21,22)23;/h7-8H,3-5H2,1-2H3,(H,14,18)(H,15,19)(H,21,22,23);/q;+1/p-1/t7-,8-;/m1./s1
InChIKeyNUSJTKGZIBQZGQ-SCLLHFNJSA-M
XLogP-4.65
TPSA171.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 5-4.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[(2S,5S)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71548282
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140618621
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
[2-[[(1-methylpyrrolidine-2-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221112
sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140874764
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 140674119

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 172777577) is sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is CC(C)(C#N)C(=O)NNC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is NUSJTKGZIBQZGQ-SCLLHFNJSA-M. The full InChI is InChI=1S/C12H17N5O7S.Na/c1-12(2,6-13)10(19)15-14-9(18)8-4-3-7-5-16(8)11(20)17(7)24-25(21,22)23;/h7-8H,3-5H2,1-2H3,(H,14,18)(H,15,19)(H,21,22,23);/q;+1/p-1/t7-,8-;/m1./s1.
What are the key properties of sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 397.35 g/mol, XLogP of -4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 172777577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).