ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate

C40H42F5N3O6 — CID 171826303

About ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate

ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate (PubChem CID 171826303) has the molecular formula C40H42F5N3O6 and a molecular weight of 755.78 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate
• PubChem CID: 171826303
• Molecular Formula: C40H42F5N3O6
• Molecular Weight: 755.78 g/mol
• Exact Mass: 755.30
• IUPAC Name: ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(c1cc(CO)ccc1C)n1cc(CCN2CC(F)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C)c1F
• InChI: InChI=1S/C40H42F5N3O6/c1-5-54-35(52)17-32(30-15-27(13-24(4)37(30)42)36-23(3)7-6-8-33(36)50)46-39(53)38(29-14-25(21-49)10-9-22(29)2)48-18-26(11-12-47-19-28(41)20-47)31(16-34(48)51)40(43,44)45/h6-10,13-16,18,28,32,38,49-50H,5,11-12,17,19-21H2,1-4H3,(H,46,53)/t32-,38?/m0/s1
• InChIKey: USRPZPDRUSSZKO-MDYKADOQSA-N
• XLogP: 6.39
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.78
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate (CID 171826303) is ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(c1cc(CO)ccc1C)n1cc(CCN2CC(F)C2)c(C(F)(F)F)cc1=O)c1cc(-c2c(C)cccc2O)cc(C)c1F.

What is the InChIKey of ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate?

The InChIKey is USRPZPDRUSSZKO-MDYKADOQSA-N. The full InChI is InChI=1S/C40H42F5N3O6/c1-5-54-35(52)17-32(30-15-27(13-24(4)37(30)42)36-23(3)7-6-8-33(36)50)46-39(53)38(29-14-25(21-49)10-9-22(29)2)48-18-26(11-12-47-19-28(41)20-47)31(16-34(48)51)40(43,44)45/h6-10,13-16,18,28,32,38,49-50H,5,11-12,17,19-21H2,1-4H3,(H,46,53)/t32-,38?/m0/s1.

What are the key properties of ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate?

ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate has a molecular weight of 755.78 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[5-(hydroxymethyl)-2-methylphenyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-methylphenyl]propanoate is sourced from PubChem (CID 171826303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).