[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate

C28H34N6O3S — CID 59471819

About [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate

[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate (PubChem CID 59471819) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate.

Molecular Properties

• Compound Name: [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate
• PubChem CID: 59471819
• Molecular Formula: C28H34N6O3S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.24
• IUPAC Name: [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1cccc(C(C)NC(=O)OC(C)(C)C)c1)c1nc(-c2ccc(SC(C)C)cc2)cnc1N
• InChI: InChI=1S/C28H34N6O3S/c1-16(2)38-21-12-10-18(11-13-21)22-15-32-24(29)23(34-22)26(31)36-25(30)20-9-7-8-19(14-20)17(3)33-27(35)37-28(4,5)6/h7-17,30-31H,1-6H3,(H2,29,32)(H,33,35)/b30-25+,31-26-
• InChIKey: POYIJYPTHCHASX-BENVAKDZSA-N
• XLogP: 6.18
• TPSA: 147.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate?

The IUPAC name of [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate (CID 59471819) is [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate.

What is the SMILES notation for [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate?

The canonical SMILES for [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1cccc(C(C)NC(=O)OC(C)(C)C)c1)c1nc(-c2ccc(SC(C)C)cc2)cnc1N.

What is the InChIKey of [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate?

The InChIKey is POYIJYPTHCHASX-BENVAKDZSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-16(2)38-21-12-10-18(11-13-21)22-15-32-24(29)23(34-22)26(31)36-25(30)20-9-7-8-19(14-20)17(3)33-27(35)37-28(4,5)6/h7-17,30-31H,1-6H3,(H2,29,32)(H,33,35)/b30-25+,31-26-.

What are the key properties of [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate?

[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate has a molecular weight of 534.69 g/mol, XLogP of 6.18, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfanylphenyl)pyrazine-2-carboximidate is sourced from PubChem (CID 59471819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).