2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

C33H36F6N8O8S — CID 159144937

About 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid

2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 159144937) has the molecular formula C33H36F6N8O8S and a molecular weight of 818.75 g/mol. Its IUPAC name is 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159144937
• Molecular Formula: C33H36F6N8O8S
• Molecular Weight: 818.75 g/mol
• Exact Mass: 818.23
• IUPAC Name: 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• SMILES: FC(F)F.O=C(O)C(F)(F)F.O=CO.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(NS(=O)(=O)c4ccccc4)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C29H32N8O4S.C2HF3O2.CHF3.CH2O2/c1-18(2)35-28-29(39)37(17-26(38)33-15-19-8-10-20(11-9-19)27(31)32)25(16-34-28)21-12-22(30)14-23(13-21)36-42(40,41)24-6-4-3-5-7-24;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h3-14,16,18,36H,15,17,30H2,1-2H3,(H3,31,32)(H,33,38)(H,34,35);(H,6,7);1H;1H,(H,2,3)
• InChIKey: QTGVKVOLTBONNM-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 272.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.75
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 159144937) is 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is FC(F)F.O=C(O)C(F)(F)F.O=CO.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(NS(=O)(=O)c4ccccc4)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QTGVKVOLTBONNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4S.C2HF3O2.CHF3.CH2O2/c1-18(2)35-28-29(39)37(17-26(38)33-15-19-8-10-20(11-9-19)27(31)32)25(16-34-28)21-12-22(30)14-23(13-21)36-42(40,41)24-6-4-3-5-7-24;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h3-14,16,18,36H,15,17,30H2,1-2H3,(H3,31,32)(H,33,38)(H,34,35);(H,6,7);1H;1H,(H,2,3).

What are the key properties of 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 818.75 g/mol, XLogP of 4.23, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-amino-5-(benzenesulfonamido)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159144937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).