ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate

C39H51F3N4O4 — CID 169085274

About ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate

ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate (PubChem CID 169085274) has the molecular formula C39H51F3N4O4 and a molecular weight of 696.86 g/mol. Its IUPAC name is ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
• PubChem CID: 169085274
• Molecular Formula: C39H51F3N4O4
• Molecular Weight: 696.86 g/mol
• Exact Mass: 696.39
• IUPAC Name: ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN2CC(C)(F)C2)c(C(C)C)nc1=O)c1c(F)c(C)cc(-c2c(C)cccc2C)c1F
• InChI: InChI=1S/C39H51F3N4O4/c1-10-50-31(47)18-29(33-34(40)26(8)17-28(35(33)41)32-24(6)12-11-13-25(32)7)43-37(48)30(16-22(2)3)46-19-27(36(23(4)5)44-38(46)49)14-15-45-20-39(9,42)21-45/h11-13,17,19,22-23,29-30H,10,14-16,18,20-21H2,1-9H3,(H,43,48)/t29-,30-/m0/s1
• InChIKey: FBONGSLPRBVQAX-KYJUHHDHSA-N
• XLogP: 7.22
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate?

The IUPAC name of ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate (CID 169085274) is ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate?

The canonical SMILES for ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN2CC(C)(F)C2)c(C(C)C)nc1=O)c1c(F)c(C)cc(-c2c(C)cccc2C)c1F.

What is the InChIKey of ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate?

The InChIKey is FBONGSLPRBVQAX-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H51F3N4O4/c1-10-50-31(47)18-29(33-34(40)26(8)17-28(35(33)41)32-24(6)12-11-13-25(32)7)43-37(48)30(16-22(2)3)46-19-27(36(23(4)5)44-38(46)49)14-15-45-20-39(9,42)21-45/h11-13,17,19,22-23,29-30H,10,14-16,18,20-21H2,1-9H3,(H,43,48)/t29-,30-/m0/s1.

What are the key properties of ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate?

ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 696.86 g/mol, XLogP of 7.22, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-2-oxo-4-propan-2-ylpyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 169085274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).