[(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H23N5O6S — CID 175705775

IUPAC[(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N1CCC(/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C14H23N5O6S/c1-9(20)17-6-4-10(5-7-17)16-13(15)12-3-2-11-8-18(12)14(21)19(11)25-26(22,23)24/h10-12H,2-8H2,1H3,(H2,15,16)(H,22,23,24)/t11-,12+/m1/s1
InChIKeyIZNTYJBESCAYDN-NEPJUHHUSA-N
MW389.43 g/mol
LogP-0.64
Rot. Bonds4

About [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175705775) has the molecular formula C14H23N5O6S and a molecular weight of 389.43 g/mol. Its IUPAC name is [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175705775
Molecular FormulaC14H23N5O6S
Molecular Weight389.43 g/mol
Exact Mass389.14
IUPAC Name[(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N1CCC(/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIInChI=1S/C14H23N5O6S/c1-9(20)17-6-4-10(5-7-17)16-13(15)12-3-2-11-8-18(12)14(21)19(11)25-26(22,23)24/h10-12H,2-8H2,1H3,(H2,15,16)(H,22,23,24)/t11-,12+/m1/s1
InChIKeyIZNTYJBESCAYDN-NEPJUHHUSA-N
XLogP-0.64
TPSA145.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
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'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705752
[(2S,5R)-2-[N'-(4-aminocyclohexyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705749
[(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'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172849366
[(2S,5R)-7-oxo-2-(N'-piperidin-4-ylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705767
[(2S,5R)-2-[N'-[(3R)-1-methylpiperidin-3-yl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705792
[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[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
[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
[2-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175705775) is [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(=O)N1CCC(/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1.
What is the InChIKey of [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is IZNTYJBESCAYDN-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23N5O6S/c1-9(20)17-6-4-10(5-7-17)16-13(15)12-3-2-11-8-18(12)14(21)19(11)25-26(22,23)24/h10-12H,2-8H2,1H3,(H2,15,16)(H,22,23,24)/t11-,12+/m1/s1.
What are the key properties of [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 389.43 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N'-(1-acetylpiperidin-4-yl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175705775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).