3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate

C22H38N6O5S — CID 159322347

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H30N6O4S.H2O.3H2/c1-13(2)33(30)15-8-6-14(7-9-15)16-12-27-19(24)18(28-16)20(25)31-17(23)10-11-26-21(29)32-22(3,4)5;;;;/h6-9,12-13,23,25H,10-11H2,1-5H3,(H2,24,27)(H,26,29);1H2;3*1H/b23-17+,25-20-;;;;
InChIKeyFXWAQLUMGBSYNB-NVBQATIRSA-N
MW498.65 g/mol
LogP3.39
Rot. Bonds7

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate (PubChem CID 159322347) has the molecular formula C22H38N6O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
PubChem CID159322347
Molecular FormulaC22H38N6O5S
Molecular Weight498.65 g/mol
Exact Mass498.26
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H30N6O4S.H2O.3H2/c1-13(2)33(30)15-8-6-14(7-9-15)16-12-27-19(24)18(28-16)20(25)31-17(23)10-11-26-21(29)32-22(3,4)5;;;;/h6-9,12-13,23,25H,10-11H2,1-5H3,(H2,24,27)(H,26,29);1H2;3*1H/b23-17+,25-20-;;;;
InChIKeyFXWAQLUMGBSYNB-NVBQATIRSA-N
XLogP3.39
TPSA195.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate (CID 159322347) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate is O.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1N.[H][H].[H][H].[H][H].
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The InChIKey is FXWAQLUMGBSYNB-NVBQATIRSA-N. The full InChI is InChI=1S/C22H30N6O4S.H2O.3H2/c1-13(2)33(30)15-8-6-14(7-9-15)16-12-27-19(24)18(28-16)20(25)31-17(23)10-11-26-21(29)32-22(3,4)5;;;;/h6-9,12-13,23,25H,10-11H2,1-5H3,(H2,24,27)(H,26,29);1H2;3*1H/b23-17+,25-20-;;;;.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate has a molecular weight of 498.65 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate is sourced from PubChem (CID 159322347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).