ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate

C36H46FN3O5 — CID 169086441

About ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate

ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate (PubChem CID 169086441) has the molecular formula C36H46FN3O5 and a molecular weight of 619.78 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate
• PubChem CID: 169086441
• Molecular Formula: C36H46FN3O5
• Molecular Weight: 619.78 g/mol
• Exact Mass: 619.34
• IUPAC Name: ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate
• SMILES: CCO/C=C/c1cn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)OCC)c2cc(-c3c(C)cc(C)cc3C)cc(C)c2F)c(=O)c(C)n1
• InChI: InChI=1S/C36H46FN3O5/c1-10-44-13-12-28-20-40(36(43)26(9)38-28)31(14-21(3)4)35(42)39-30(19-32(41)45-11-2)29-18-27(17-25(8)34(29)37)33-23(6)15-22(5)16-24(33)7/h12-13,15-18,20-21,30-31H,10-11,14,19H2,1-9H3,(H,39,42)/b13-12+/t30-,31-/m0/s1
• InChIKey: JVRAJQWUZQCOSL-QFLDKNEVSA-N
• XLogP: 7.00
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.78
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate (CID 169086441) is ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate is CCO/C=C/c1cn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)OCC)c2cc(-c3c(C)cc(C)cc3C)cc(C)c2F)c(=O)c(C)n1.

What is the InChIKey of ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate?

The InChIKey is JVRAJQWUZQCOSL-QFLDKNEVSA-N. The full InChI is InChI=1S/C36H46FN3O5/c1-10-44-13-12-28-20-40(36(43)26(9)38-28)31(14-21(3)4)35(42)39-30(19-32(41)45-11-2)29-18-27(17-25(8)34(29)37)33-23(6)15-22(5)16-24(33)7/h12-13,15-18,20-21,30-31H,10-11,14,19H2,1-9H3,(H,39,42)/b13-12+/t30-,31-/m0/s1.

What are the key properties of ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate?

ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate has a molecular weight of 619.78 g/mol, XLogP of 7.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[(2S)-2-[5-[(E)-2-ethoxyethenyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 169086441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).