3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)

C33H40F6N8O7 — CID 157383276

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157383276) has the molecular formula C33H40F6N8O7 and a molecular weight of 774.72 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157383276
• Molecular Formula: C33H40F6N8O7
• Molecular Weight: 774.72 g/mol
• Exact Mass: 774.29
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCCC(C)C)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C29H38N8O3.2C2HF3O2/c1-17(2)9-10-33-28(39)22-11-21(12-23(30)13-22)24-15-35-27(36-18(3)4)29(40)37(24)16-25(38)34-14-19-5-7-20(8-6-19)26(31)32;2*3-2(4,5)1(6)7/h5-8,11-13,15,17-18H,9-10,14,16,30H2,1-4H3,(H3,31,32)(H,33,39)(H,34,38)(H,35,36);2*(H,6,7)
• InChIKey: NPRUQKLEWXUCEP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 255.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 157383276) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCCC(C)C)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NPRUQKLEWXUCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3.2C2HF3O2/c1-17(2)9-10-33-28(39)22-11-21(12-23(30)13-22)24-15-35-27(36-18(3)4)29(40)37(24)16-25(38)34-14-19-5-7-20(8-6-19)26(31)32;2*3-2(4,5)1(6)7/h5-8,11-13,15,17-18H,9-10,14,16,30H2,1-4H3,(H3,31,32)(H,33,39)(H,34,38)(H,35,36);2*(H,6,7).

What are the key properties of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 774.72 g/mol, XLogP of 3.96, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157383276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).