ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen

C32H40F2N2O4 — CID 156728449

About ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen

ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen (PubChem CID 156728449) has the molecular formula C32H40F2N2O4 and a molecular weight of 554.68 g/mol. Its IUPAC name is ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen
• PubChem CID: 156728449
• Molecular Formula: C32H40F2N2O4
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.30
• IUPAC Name: ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cccc(C)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F.[H][H]
• InChI: InChI=1S/C32H38F2N2O4.H2/c1-8-40-28(37)17-26(35-31(38)27(12-18(2)3)36-11-9-10-19(4)32(36)39)25-16-23(13-22(7)30(25)34)29-20(5)14-24(33)15-21(29)6;/h9-11,13-16,18,26-27H,8,12,17H2,1-7H3,(H,35,38);1H/t26-,27?;/m0./s1
• InChIKey: FEJJKCMVYOEMEM-DDXKXVGSSA-N
• XLogP: 6.67
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen?

The IUPAC name of ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen (CID 156728449) is ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen.

What is the SMILES notation for ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen?

The canonical SMILES for ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cccc(C)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F.[H][H].

What is the InChIKey of ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen?

The InChIKey is FEJJKCMVYOEMEM-DDXKXVGSSA-N. The full InChI is InChI=1S/C32H38F2N2O4.H2/c1-8-40-28(37)17-26(35-31(38)27(12-18(2)3)36-11-9-10-19(4)32(36)39)25-16-23(13-22(7)30(25)34)29-20(5)14-24(33)15-21(29)6;/h9-11,13-16,18,26-27H,8,12,17H2,1-7H3,(H,35,38);1H/t26-,27?;/m0./s1.

What are the key properties of ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen?

ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen has a molecular weight of 554.68 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;molecular hydrogen is sourced from PubChem (CID 156728449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).