[(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H21N5O8S2 — CID 172849366

IUPAC[(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N1CC[C@H](S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H21N5O8S2/c1-8(19)16-5-4-10(7-16)27(21,22)15-12(14)11-3-2-9-6-17(11)13(20)18(9)26-28(23,24)25/h9-11H,2-7H2,1H3,(H2,14,15)(H,23,24,25)/t9-,10+,11+/m1/s1
InChIKeyXVYPMTGZPUGNPF-VWYCJHECSA-N
MW439.47 g/mol
LogP-1.70
Rot. Bonds5

About [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172849366) has the molecular formula C13H21N5O8S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172849366
Molecular FormulaC13H21N5O8S2
Molecular Weight439.47 g/mol
Exact Mass439.08
IUPAC Name[(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N1CC[C@H](S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H21N5O8S2/c1-8(19)16-5-4-10(7-16)27(21,22)15-12(14)11-3-2-9-6-17(11)13(20)18(9)26-28(23,24)25/h9-11H,2-7H2,1H3,(H2,14,15)(H,23,24,25)/t9-,10+,11+/m1/s1
InChIKeyXVYPMTGZPUGNPF-VWYCJHECSA-N
XLogP-1.70
TPSA179.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441268
[(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705775
[(2S,5R)-2-[N'-(4-aminocyclohexyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172810136
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate
CID 174229800
[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229725
[(2S,5R)-2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172792903
[(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-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081
methyl 2-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylacetate
CID 174229596

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172849366) is [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(=O)N1CC[C@H](S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XVYPMTGZPUGNPF-VWYCJHECSA-N. The full InChI is InChI=1S/C13H21N5O8S2/c1-8(19)16-5-4-10(7-16)27(21,22)15-12(14)11-3-2-9-6-17(11)13(20)18(9)26-28(23,24)25/h9-11H,2-7H2,1H3,(H2,14,15)(H,23,24,25)/t9-,10+,11+/m1/s1.
What are the key properties of [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 439.47 g/mol, XLogP of -1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172849366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).