[(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate

C14H24N6O6S — CID 126760525

IUPAC[(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
SMILES[H]/N=C(\N)N1CCC2(CC1)CC([C@@H]1CCN(OS(=O)(=O)O)C(=O)N1CC)=NO2
InChIInChI=1S/C14H24N6O6S/c1-2-19-11(3-6-20(13(19)21)26-27(22,23)24)10-9-14(25-17-10)4-7-18(8-5-14)12(15)16/h11H,2-9H2,1H3,(H3,15,16)(H,22,23,24)/t11-/m0/s1
InChIKeyLZMLBWORILJABF-NSHDSACASA-N
MW404.45 g/mol
LogP-0.26
Rot. Bonds4

About [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate

[(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate (PubChem CID 126760525) has the molecular formula C14H24N6O6S and a molecular weight of 404.45 g/mol. Its IUPAC name is [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
PubChem CID126760525
Molecular FormulaC14H24N6O6S
Molecular Weight404.45 g/mol
Exact Mass404.15
IUPAC Name[(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
SMILES[H]/N=C(\N)N1CCC2(CC1)CC([C@@H]1CCN(OS(=O)(=O)O)C(=O)N1CC)=NO2
InChIInChI=1S/C14H24N6O6S/c1-2-19-11(3-6-20(13(19)21)26-27(22,23)24)10-9-14(25-17-10)4-7-18(8-5-14)12(15)16/h11H,2-9H2,1H3,(H3,15,16)(H,22,23,24)/t11-/m0/s1
InChIKeyLZMLBWORILJABF-NSHDSACASA-N
XLogP-0.26
TPSA161.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-0.26
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 [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate?
The IUPAC name of [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate (CID 126760525) is [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate.
What is the SMILES notation for [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate?
The canonical SMILES for [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate is [H]/N=C(\N)N1CCC2(CC1)CC([C@@H]1CCN(OS(=O)(=O)O)C(=O)N1CC)=NO2.
What is the InChIKey of [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate?
The InChIKey is LZMLBWORILJABF-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N6O6S/c1-2-19-11(3-6-20(13(19)21)26-27(22,23)24)10-9-14(25-17-10)4-7-18(8-5-14)12(15)16/h11H,2-9H2,1H3,(H3,15,16)(H,22,23,24)/t11-/m0/s1.
What are the key properties of [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate?
[(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate has a molecular weight of 404.45 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate is sourced from PubChem (CID 126760525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).