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

C32H38F2N2O4 — CID 156728450

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

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 (PubChem CID 156728450) has the molecular formula C32H38F2N2O4 and a molecular weight of 552.66 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 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
• PubChem CID: 156728450
• Molecular Formula: C32H38F2N2O4
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.28
• 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
• 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
• InChI: InChI=1S/C32H38F2N2O4/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)/t26-,27?/m0/s1
• InChIKey: HWZBCXZEUYYXMO-QBHOUYDASA-N
• XLogP: 6.43
• 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	552.66
LogP ≤ 5	6.43
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?

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 (CID 156728450) 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.

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?

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 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.

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?

The InChIKey is HWZBCXZEUYYXMO-QBHOUYDASA-N. The full InChI is InChI=1S/C32H38F2N2O4/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)/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?

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 has a molecular weight of 552.66 g/mol, XLogP of 6.43, 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 is sourced from PubChem (CID 156728450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).