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

C10H18N4O8S2 — CID 175844349

IUPAC[(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)NS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O8S2/c1-7(2)11-23(17,18)13(6-15)9-4-3-8-5-12(9)10(16)14(8)22-24(19,20)21/h6-9,11H,3-5H2,1-2H3,(H,19,20,21)/t8-,9+/m1/s1
InChIKeyHTBWYIJKKYZMBW-BDAKNGLRSA-N
MW386.41 g/mol
LogP-1.35
Rot. Bonds7

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

[(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844349) has the molecular formula C10H18N4O8S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is [(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844349
Molecular FormulaC10H18N4O8S2
Molecular Weight386.41 g/mol
Exact Mass386.06
IUPAC Name[(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)NS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O8S2/c1-7(2)11-23(17,18)13(6-15)9-4-3-8-5-12(9)10(16)14(8)22-24(19,20)21/h6-9,11H,3-5H2,1-2H3,(H,19,20,21)/t8-,9+/m1/s1
InChIKeyHTBWYIJKKYZMBW-BDAKNGLRSA-N
XLogP-1.35
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 123628631
[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126557514
N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 143835638
(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
CID 144802707
N-(2-aminopropoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144827230
N-(3-aminopropoxy)formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144827231
N-[2-(dimethylamino)ethoxy]formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144827235
N-[2-(methylamino)ethoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144827238
N-methoxyformamide;2-methylpyrrolidine;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144836927
N-(2-aminoethoxy)formamide;[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145094041
N-(2-aminoethoxy)formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 145126303
[(2S,5R)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 148266151

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175844349) is [(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)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-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(C)NS(=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-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is HTBWYIJKKYZMBW-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H18N4O8S2/c1-7(2)11-23(17,18)13(6-15)9-4-3-8-5-12(9)10(16)14(8)22-24(19,20)21/h6-9,11H,3-5H2,1-2H3,(H,19,20,21)/t8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 386.41 g/mol, XLogP of -1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).