[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H17N3O8S2 — CID 175844317

IUPAC[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)S(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H17N3O8S2/c1-7(2)22(16,17)12(6-14)9-4-3-8-5-11(9)10(15)13(8)21-23(18,19)20/h6-9H,3-5H2,1-2H3,(H,18,19,20)/t8-,9+/m1/s1
InChIKeyUUGIOEJMNNEGDG-BDAKNGLRSA-N
MW371.39 g/mol
LogP-0.86
Rot. Bonds6

About [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844317) has the molecular formula C10H17N3O8S2 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844317
Molecular FormulaC10H17N3O8S2
Molecular Weight371.39 g/mol
Exact Mass371.05
IUPAC Name[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)S(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H17N3O8S2/c1-7(2)22(16,17)12(6-14)9-4-3-8-5-11(9)10(15)13(8)21-23(18,19)20/h6-9H,3-5H2,1-2H3,(H,18,19,20)/t8-,9+/m1/s1
InChIKeyUUGIOEJMNNEGDG-BDAKNGLRSA-N
XLogP-0.86
TPSA141.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-7-oxo-2-sulfamoyl-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172433364
[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844311
sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid
CID 175844331
[(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844303
[(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844304
[(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844306
[(2S,5R)-2-[formyl(2-piperidin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844307
[(2S,5R)-2-[formyl-[(3S)-1-methylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844309
[(2S,5R)-2-[[(3R)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844312
[(2S,5R)-2-[formyl-[(3R)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844313
[(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844314
[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844316

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175844317) is [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(C)S(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UUGIOEJMNNEGDG-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17N3O8S2/c1-7(2)22(16,17)12(6-14)9-4-3-8-5-11(9)10(15)13(8)21-23(18,19)20/h6-9H,3-5H2,1-2H3,(H,18,19,20)/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 371.39 g/mol, XLogP of -0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).