[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H20N4O7S2 — CID 71724634

IUPAC[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCSCC1
InChIInChI=1S/C13H20N4O7S2/c18-11(8-3-5-25-6-4-8)14-15-12(19)10-2-1-9-7-16(10)13(20)17(9)24-26(21,22)23/h8-10H,1-7H2,(H,14,18)(H,15,19)(H,21,22,23)/t9-,10+/m0/s1
InChIKeyZHJDTUBRSLODQB-VHSXEESVSA-N
MW408.46 g/mol
LogP-0.72
Rot. Bonds4

About [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71724634) has the molecular formula C13H20N4O7S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID71724634
Molecular FormulaC13H20N4O7S2
Molecular Weight408.46 g/mol
Exact Mass408.08
IUPAC Name[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCSCC1
InChIInChI=1S/C13H20N4O7S2/c18-11(8-3-5-25-6-4-8)14-15-12(19)10-2-1-9-7-16(10)13(20)17(9)24-26(21,22)23/h8-10H,1-7H2,(H,14,18)(H,15,19)(H,21,22,23)/t9-,10+/m0/s1
InChIKeyZHJDTUBRSLODQB-VHSXEESVSA-N
XLogP-0.72
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-2-[[(1,1-dioxothiane-4-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724636
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
[2-[[(1-methylpyrrolidine-2-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221112
[(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
[(2S,5R)-2-[[(2-cyclopropylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426187
[(2S,5R)-2-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427031
tert-butyl (3R)-3-[[[(2R,5S)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 71285542
[(5R)-7-oxo-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123258633
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 [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71724634) is [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCSCC1.
What is the InChIKey of [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZHJDTUBRSLODQB-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20N4O7S2/c18-11(8-3-5-25-6-4-8)14-15-12(19)10-2-1-9-7-16(10)13(20)17(9)24-26(21,22)23/h8-10H,1-7H2,(H,14,18)(H,15,19)(H,21,22,23)/t9-,10+/m0/s1.
What are the key properties of [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 408.46 g/mol, XLogP of -0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-7-oxo-2-[(thiane-4-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71724634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).