(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C36H45F2N3O5 — CID 176788828

About (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 176788828) has the molecular formula C36H45F2N3O5 and a molecular weight of 637.77 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 176788828
• Molecular Formula: C36H45F2N3O5
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.33
• IUPAC Name: (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• SMILES: COCC1CN(CCc2cc(F)c(=O)n([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)cc(C)c3F)c2)C1
• InChI: InChI=1S/C36H45F2N3O5/c1-21(2)12-31(41-19-25(14-29(37)36(41)45)10-11-40-17-26(18-40)20-46-6)35(44)39-30(16-32(42)43)28-15-27(13-24(5)34(28)38)33-22(3)8-7-9-23(33)4/h7-9,13-15,19,21,26,30-31H,10-12,16-18,20H2,1-6H3,(H,39,44)(H,42,43)/t30-,31+/m0/s1
• InChIKey: WUSMJRHJTVIWHV-IOWSJCHKSA-N
• XLogP: 5.76
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 176788828) is (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is COCC1CN(CCc2cc(F)c(=O)n([C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cc(-c4c(C)cccc4C)cc(C)c3F)c2)C1.

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

The InChIKey is WUSMJRHJTVIWHV-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H45F2N3O5/c1-21(2)12-31(41-19-25(14-29(37)36(41)45)10-11-40-17-26(18-40)20-46-6)35(44)39-30(16-32(42)43)28-15-27(13-24(5)34(28)38)33-22(3)8-7-9-23(33)4/h7-9,13-15,19,21,26,30-31H,10-12,16-18,20H2,1-6H3,(H,39,44)(H,42,43)/t30-,31+/m0/s1.

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

(3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 637.77 g/mol, XLogP of 5.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[(2R)-2-[3-fluoro-5-[2-[3-(methoxymethyl)azetidin-1-yl]ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 176788828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).