(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C32H38FN3O4 — CID 139579608

About (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 139579608) has the molecular formula C32H38FN3O4 and a molecular weight of 547.67 g/mol. Its IUPAC name is (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 139579608
• Molecular Formula: C32H38FN3O4
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.28
• IUPAC Name: (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC(F)C3)ccc2=O)c1
• InChI: InChI=1S/C32H38FN3O4/c1-20(2)13-28(36-17-23(11-12-29(36)37)16-35-18-26(33)19-35)32(40)34-27(15-30(38)39)24-9-6-10-25(14-24)31-21(3)7-5-8-22(31)4/h5-12,14,17,20,26-28H,13,15-16,18-19H2,1-4H3,(H,34,40)(H,38,39)/t27-,28?/m0/s1
• InChIKey: KXSYAISSYKNLRL-MBMZGMDYSA-N
• XLogP: 5.21
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 139579608) is (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC(F)C3)ccc2=O)c1.

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

The InChIKey is KXSYAISSYKNLRL-MBMZGMDYSA-N. The full InChI is InChI=1S/C32H38FN3O4/c1-20(2)13-28(36-17-23(11-12-29(36)37)16-35-18-26(33)19-35)32(40)34-27(15-30(38)39)24-9-6-10-25(14-24)31-21(3)7-5-8-22(31)4/h5-12,14,17,20,26-28H,13,15-16,18-19H2,1-4H3,(H,34,40)(H,38,39)/t27-,28?/m0/s1.

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

(3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 547.67 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(2,6-dimethylphenyl)phenyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 139579608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).