2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid

C39H50F3N3O4 — CID 175781155

About 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid

2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid (PubChem CID 175781155) has the molecular formula C39H50F3N3O4 and a molecular weight of 681.84 g/mol. Its IUPAC name is 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid
• PubChem CID: 175781155
• Molecular Formula: C39H50F3N3O4
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.38
• IUPAC Name: 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid
• SMILES: CCC(CC)(C(=O)O)[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC(F)C2)c(C)cc1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F
• InChI: InChI=1S/C39H50F3N3O4/c1-9-39(10-2,38(48)49)36(31-18-28(14-26(8)35(31)42)34-24(6)15-29(40)16-25(34)7)43-37(47)32(13-22(3)4)45-19-27(23(5)17-33(45)46)11-12-44-20-30(41)21-44/h14-19,22,30,32,36H,9-13,20-21H2,1-8H3,(H,43,47)(H,48,49)/t32?,36-/m1/s1
• InChIKey: MWZOBOCJUSTCDL-HDVWAADTSA-N
• XLogP: 7.56
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid?

The IUPAC name of 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid (CID 175781155) is 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid.

What is the SMILES notation for 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid?

The canonical SMILES for 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid is CCC(CC)(C(=O)O)[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CC(F)C2)c(C)cc1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F.

What is the InChIKey of 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid?

The InChIKey is MWZOBOCJUSTCDL-HDVWAADTSA-N. The full InChI is InChI=1S/C39H50F3N3O4/c1-9-39(10-2,38(48)49)36(31-18-28(14-26(8)35(31)42)34-24(6)15-29(40)16-25(34)7)43-37(47)32(13-22(3)4)45-19-27(23(5)17-33(45)46)11-12-44-20-30(41)21-44/h14-19,22,30,32,36H,9-13,20-21H2,1-8H3,(H,43,47)(H,48,49)/t32?,36-/m1/s1.

What are the key properties of 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid?

2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid has a molecular weight of 681.84 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-[(S)-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]butanoic acid is sourced from PubChem (CID 175781155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).