(2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide

C35H44FN3O3 — CID 157200642

About (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide

(2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide (PubChem CID 157200642) has the molecular formula C35H44FN3O3 and a molecular weight of 573.75 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide
• PubChem CID: 157200642
• Molecular Formula: C35H44FN3O3
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.34
• IUPAC Name: (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide
• SMILES: CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN2CC(F)C2)c(C)cc1=O)c1cccc(-c2c(C)cccc2C)c1
• InChI: InChI=1S/C35H44FN3O3/c1-22(2)15-32(39-19-29(25(5)16-33(39)41)13-14-38-20-30(36)21-38)35(42)37-31(17-26(6)40)27-11-8-12-28(18-27)34-23(3)9-7-10-24(34)4/h7-12,16,18-19,22,30-32H,13-15,17,20-21H2,1-6H3,(H,37,42)/t31-,32-/m0/s1
• InChIKey: XAMDXSDVKOCLNZ-ACHIHNKUSA-N
• XLogP: 6.06
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide (CID 157200642) is (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide is CC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN2CC(F)C2)c(C)cc1=O)c1cccc(-c2c(C)cccc2C)c1.

What is the InChIKey of (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide?

The InChIKey is XAMDXSDVKOCLNZ-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H44FN3O3/c1-22(2)15-32(39-19-29(25(5)16-33(39)41)13-14-38-20-30(36)21-38)35(42)37-31(17-26(6)40)27-11-8-12-28(18-27)34-23(3)9-7-10-24(34)4/h7-12,16,18-19,22,30-32H,13-15,17,20-21H2,1-6H3,(H,37,42)/t31-,32-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide?

(2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide has a molecular weight of 573.75 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[3-(2,6-dimethylphenyl)phenyl]-3-oxobutyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanamide is sourced from PubChem (CID 157200642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).