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

C13H20N4O9S2 — CID 175844304

IUPAC[(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N1CC[C@H](S(=O)(=O)N(C=O)[C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H20N4O9S2/c1-9(19)14-5-4-11(7-14)27(21,22)16(8-18)12-3-2-10-6-15(12)13(20)17(10)26-28(23,24)25/h8,10-12H,2-7H2,1H3,(H,23,24,25)/t10-,11+,12+/m1/s1
InChIKeyGEUGVPUONVPXSH-WOPDTQHZSA-N
MW440.46 g/mol
LogP-1.64
Rot. Bonds6

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

[(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844304) has the molecular formula C13H20N4O9S2 and a molecular weight of 440.46 g/mol. Its IUPAC name is [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844304
Molecular FormulaC13H20N4O9S2
Molecular Weight440.46 g/mol
Exact Mass440.07
IUPAC Name[(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N1CC[C@H](S(=O)(=O)N(C=O)[C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H20N4O9S2/c1-9(19)14-5-4-11(7-14)27(21,22)16(8-18)12-3-2-10-6-15(12)13(20)17(10)26-28(23,24)25/h8,10-12H,2-7H2,1H3,(H,23,24,25)/t10-,11+,12+/m1/s1
InChIKeyGEUGVPUONVPXSH-WOPDTQHZSA-N
XLogP-1.64
TPSA161.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2S,5R)-2-[(Z)-N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441219
[(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'-[(3R)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172849365
[(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
[2-[N'-(1-acetylpyrrolidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229815
[(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844303
[(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-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844316
[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844317

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(=O)N1CC[C@H](S(=O)(=O)N(C=O)[C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is GEUGVPUONVPXSH-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H20N4O9S2/c1-9(19)14-5-4-11(7-14)27(21,22)16(8-18)12-3-2-10-6-15(12)13(20)17(10)26-28(23,24)25/h8,10-12H,2-7H2,1H3,(H,23,24,25)/t10-,11+,12+/m1/s1.
What are the key properties of [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 440.46 g/mol, XLogP of -1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).