[(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

C14H20N6O6S — CID 155337794

IUPAC[(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILES[H]/N=C(\N)N(C)Cc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1
InChIInChI=1S/C14H20N6O6S/c1-18(12(15)16)6-8-4-9(17-25-8)10-5-14(2-3-14)11-7-19(10)13(21)20(11)26-27(22,23)24/h4,10-11H,2-3,5-7H2,1H3,(H3,15,16)(H,22,23,24)/t10-,11-/m0/s1
InChIKeyOWUGMWIYRPLKFX-QWRGUYRKSA-N
MW400.42 g/mol
LogP0.07
Rot. Bonds5

About [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

[(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (PubChem CID 155337794) has the molecular formula C14H20N6O6S and a molecular weight of 400.42 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
PubChem CID155337794
Molecular FormulaC14H20N6O6S
Molecular Weight400.42 g/mol
Exact Mass400.12
IUPAC Name[(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILES[H]/N=C(\N)N(C)Cc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1
InChIInChI=1S/C14H20N6O6S/c1-18(12(15)16)6-8-4-9(17-25-8)10-5-14(2-3-14)11-7-19(10)13(21)20(11)26-27(22,23)24/h4,10-11H,2-3,5-7H2,1H3,(H3,15,16)(H,22,23,24)/t10-,11-/m0/s1
InChIKeyOWUGMWIYRPLKFX-QWRGUYRKSA-N
XLogP0.07
TPSA166.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.07
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (CID 155337794) is [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is [H]/N=C(\N)N(C)Cc1cc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1.
What is the InChIKey of [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The InChIKey is OWUGMWIYRPLKFX-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20N6O6S/c1-18(12(15)16)6-8-4-9(17-25-8)10-5-14(2-3-14)11-7-19(10)13(21)20(11)26-27(22,23)24/h4,10-11H,2-3,5-7H2,1H3,(H3,15,16)(H,22,23,24)/t10-,11-/m0/s1.
What are the key properties of [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
[(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate has a molecular weight of 400.42 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[5-[[carbamimidoyl(methyl)amino]methyl]-1,2-oxazol-3-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 155337794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).