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

C36H40F6N8O7 — CID 160747603

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (PubChem CID 160747603) has the molecular formula C36H40F6N8O7 and a molecular weight of 810.75 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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 160747603
• Molecular Formula: C36H40F6N8O7
• Molecular Weight: 810.75 g/mol
• Exact Mass: 810.29
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(1S)-1-phenylethyl]benzamide;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(C(=O)N[C@@H](C)c4ccccc4)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C32H36N8O3.C2HF3O2.CHF3.CH2O2/c1-19(2)38-30-32(43)40(18-28(41)36-16-21-9-11-23(12-10-21)29(34)35)27(17-37-30)24-13-25(15-26(33)14-24)31(42)39-20(3)22-7-5-4-6-8-22;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h4-15,17,19-20H,16,18,33H2,1-3H3,(H3,34,35)(H,36,41)(H,37,38)(H,39,42);(H,6,7);1H;1H,(H,2,3)/t20-;;;/m0.../s1
• InChIKey: INZCQGJYVXRMLD-MLQCRBJCSA-N
• XLogP: 4.92
• TPSA: 255.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid (CID 160747603) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;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-[(1S)-1-phenylethyl]benzamide;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(C(=O)N[C@@H](C)c4ccccc4)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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid?

The InChIKey is INZCQGJYVXRMLD-MLQCRBJCSA-N. The full InChI is InChI=1S/C32H36N8O3.C2HF3O2.CHF3.CH2O2/c1-19(2)38-30-32(43)40(18-28(41)36-16-21-9-11-23(12-10-21)29(34)35)27(17-37-30)24-13-25(15-26(33)14-24)31(42)39-20(3)22-7-5-4-6-8-22;3-2(4,5)1(6)7;2-1(3)4;2-1-3/h4-15,17,19-20H,16,18,33H2,1-3H3,(H3,34,35)(H,36,41)(H,37,38)(H,39,42);(H,6,7);1H;1H,(H,2,3)/t20-;;;/m0.../s1.

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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid has a molecular weight of 810.75 g/mol, XLogP of 4.92, 11 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-[(1S)-1-phenylethyl]benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160747603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).