(2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C27H31F4N3O5S — CID 11261768

About (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11261768) has the molecular formula C27H31F4N3O5S and a molecular weight of 585.62 g/mol. Its IUPAC name is (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 11261768
• Molecular Formula: C27H31F4N3O5S
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.19
• IUPAC Name: (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1
• InChI: InChI=1S/C27H31F4N3O5S/c1-16(35)34-14-22(23(36)15-34)33-25(37)21(13-26(2,3)28)32-24(27(29,30)31)19-7-5-17(6-8-19)18-9-11-20(12-10-18)40(4,38)39/h5-12,21-22,24,32H,13-15H2,1-4H3,(H,33,37)/t21-,22?,24-/m0/s1
• InChIKey: XQJKOFKOHOLQKZ-WKJLPXBYSA-N
• XLogP: 3.37
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The IUPAC name of (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11261768) is (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The canonical SMILES for (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1.

What is the InChIKey of (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

The InChIKey is XQJKOFKOHOLQKZ-WKJLPXBYSA-N. The full InChI is InChI=1S/C27H31F4N3O5S/c1-16(35)34-14-22(23(36)15-34)33-25(37)21(13-26(2,3)28)32-24(27(29,30)31)19-7-5-17(6-8-19)18-9-11-20(12-10-18)40(4,38)39/h5-12,21-22,24,32H,13-15H2,1-4H3,(H,33,37)/t21-,22?,24-/m0/s1.

What are the key properties of (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?

(2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 585.62 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-acetyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11261768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).