2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid

C29H34F3N7O9S — CID 159076747

About 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid

2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159076747) has the molecular formula C29H34F3N7O9S and a molecular weight of 713.69 g/mol. Its IUPAC name is 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 159076747
• Molecular Formula: C29H34F3N7O9S
• Molecular Weight: 713.69 g/mol
• Exact Mass: 713.21
• IUPAC Name: 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\NC(=O)OCCS(C)(=O)=O)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(O)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C27H33N7O7S.C2HF3O2/c1-16(2)32-25-26(37)34(22(14-31-25)19-10-20(28)12-21(35)11-19)15-23(36)30-13-17-4-6-18(7-5-17)24(29)33-27(38)41-8-9-42(3,39)40;3-2(4,5)1(6)7/h4-7,10-12,14,16,35H,8-9,13,15,28H2,1-3H3,(H,30,36)(H,31,32)(H2,29,33,38);(H,6,7)
• InChIKey: SPNGEHKZDNJDND-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 255.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.69
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid (CID 159076747) is 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\NC(=O)OCCS(C)(=O)=O)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(O)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is SPNGEHKZDNJDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O7S.C2HF3O2/c1-16(2)32-25-26(37)34(22(14-31-25)19-10-20(28)12-21(35)11-19)15-23(36)30-13-17-4-6-18(7-5-17)24(29)33-27(38)41-8-9-42(3,39)40;3-2(4,5)1(6)7/h4-7,10-12,14,16,35H,8-9,13,15,28H2,1-3H3,(H,30,36)(H,31,32)(H2,29,33,38);(H,6,7).

What are the key properties of 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid?

2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 713.69 g/mol, XLogP of 2.06, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonylethyl N-[4-[[[2-[6-(3-amino-5-hydroxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159076747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).