[(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H16N6O6S — CID 172796452

IUPAC[(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)Cc1ncc[nH]1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H16N6O6S/c13-11(16-10(19)5-9-14-3-4-15-9)8-2-1-7-6-17(8)12(20)18(7)24-25(21,22)23/h3-4,7-8H,1-2,5-6H2,(H,14,15)(H2,13,16,19)(H,21,22,23)/t7-,8+/m1/s1
InChIKeyQGNSISSNAJFFNY-SFYZADRCSA-N
MW372.36 g/mol
LogP-1.16
Rot. Bonds5

About [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172796452) has the molecular formula C12H16N6O6S and a molecular weight of 372.36 g/mol. Its IUPAC name is [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172796452
Molecular FormulaC12H16N6O6S
Molecular Weight372.36 g/mol
Exact Mass372.09
IUPAC Name[(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)Cc1ncc[nH]1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H16N6O6S/c13-11(16-10(19)5-9-14-3-4-15-9)8-2-1-7-6-17(8)12(20)18(7)24-25(21,22)23/h3-4,7-8H,1-2,5-6H2,(H,14,15)(H2,13,16,19)(H,21,22,23)/t7-,8+/m1/s1
InChIKeyQGNSISSNAJFFNY-SFYZADRCSA-N
XLogP-1.16
TPSA171.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-2-[N'-[2-(1,3-oxazol-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172783610
[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061173
[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146579
[(2S,5R)-7-oxo-2-[N'-(pyrimidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061108
[(2S)-7-oxo-2-[N'-(pyrimidine-5-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146511
[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172825730
[7-oxo-2-[N'-(pyridine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146503
[(2S,5R)-2-[N'-(1,2,5-oxadiazole-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172863915
[(2S,5R)-2-[N'-(1,2-oxazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172765045
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441251
[(2S)-2-[2-[2-(aminomethyl)-4-pyridinyl]acetyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 91808132

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172796452) is [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)Cc1ncc[nH]1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QGNSISSNAJFFNY-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16N6O6S/c13-11(16-10(19)5-9-14-3-4-15-9)8-2-1-7-6-17(8)12(20)18(7)24-25(21,22)23/h3-4,7-8H,1-2,5-6H2,(H,14,15)(H2,13,16,19)(H,21,22,23)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 372.36 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172796452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).