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

C14H23N5O6S — CID 172723568

IUPAC[(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)CC1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H23N5O6S/c15-13(17-12(20)6-9-2-1-5-16-7-9)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h9-11,16H,1-8H2,(H2,15,17,20)(H,22,23,24)/t9?,10-,11+/m1/s1
InChIKeyGVNVBLGZAIFNTR-ZOCYIJKUSA-N
MW389.43 g/mol
LogP-0.74
Rot. Bonds5

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

[(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172723568) has the molecular formula C14H23N5O6S and a molecular weight of 389.43 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172723568
Molecular FormulaC14H23N5O6S
Molecular Weight389.43 g/mol
Exact Mass389.14
IUPAC Name[(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)CC1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H23N5O6S/c15-13(17-12(20)6-9-2-1-5-16-7-9)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h9-11,16H,1-8H2,(H2,15,17,20)(H,22,23,24)/t9?,10-,11+/m1/s1
InChIKeyGVNVBLGZAIFNTR-ZOCYIJKUSA-N
XLogP-0.74
TPSA154.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
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)-7-oxo-2-[N'-(2-piperazin-2-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172755082
[(2S,5R)-7-oxo-2-[N'-(2-pyrrolidin-3-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172825730
[(2S)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122549862
[(2S,5R)-7-oxo-2-[[(3R)-piperidin-3-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90045226
[2-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551
[(2S,5R)-7-oxo-2-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370
[(2S,5R)-7-oxo-2-[N'-(2-piperidin-4-yloxyacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172787808
[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146579
[(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'-[2-(1H-imidazol-2-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172796452
[(4S)-azepan-4-yl] (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 58530098
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172723568) is [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)CC1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is GVNVBLGZAIFNTR-ZOCYIJKUSA-N. The full InChI is InChI=1S/C14H23N5O6S/c15-13(17-12(20)6-9-2-1-5-16-7-9)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h9-11,16H,1-8H2,(H2,15,17,20)(H,22,23,24)/t9?,10-,11+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 389.43 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[N'-(2-piperidin-3-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172723568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).