ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen

C35H46FN3O4 — CID 153352932

About ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen

ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen (PubChem CID 153352932) has the molecular formula C35H46FN3O4 and a molecular weight of 591.77 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen
• PubChem CID: 153352932
• Molecular Formula: C35H46FN3O4
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.35
• IUPAC Name: ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CCC2)ccc1=O)c1cccc(-c2c(C)cc(F)cc2C)c1.[H][H]
• InChI: InChI=1S/C35H44FN3O4.H2/c1-6-43-33(41)21-30(27-9-7-10-28(20-27)34-24(4)18-29(36)19-25(34)5)37-35(42)31(17-23(2)3)39-22-26(11-12-32(39)40)13-16-38-14-8-15-38;/h7,9-12,18-20,22-23,30-31H,6,8,13-17,21H2,1-5H3,(H,37,42);1H/t30-,31?;/m0./s1
• InChIKey: WZDMXVQUHMOSKY-UEMAAXKQSA-N
• XLogP: 6.16
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen (CID 153352932) is ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen.

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

The canonical SMILES for ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(CCN2CCC2)ccc1=O)c1cccc(-c2c(C)cc(F)cc2C)c1.[H][H].

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

The InChIKey is WZDMXVQUHMOSKY-UEMAAXKQSA-N. The full InChI is InChI=1S/C35H44FN3O4.H2/c1-6-43-33(41)21-30(27-9-7-10-28(20-27)34-24(4)18-29(36)19-25(34)5)37-35(42)31(17-23(2)3)39-22-26(11-12-32(39)40)13-16-38-14-8-15-38;/h7,9-12,18-20,22-23,30-31H,6,8,13-17,21H2,1-5H3,(H,37,42);1H/t30-,31?;/m0./s1.

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

ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen has a molecular weight of 591.77 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoate;molecular hydrogen is sourced from PubChem (CID 153352932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).