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

C32H33F4N3O5S — CID 11193068

About (2S)-N-(1-benzoyl-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-benzoyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11193068) has the molecular formula C32H33F4N3O5S and a molecular weight of 647.69 g/mol. Its IUPAC name is (2S)-N-(1-benzoyl-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-benzoyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• PubChem CID: 11193068
• Molecular Formula: C32H33F4N3O5S
• Molecular Weight: 647.69 g/mol
• Exact Mass: 647.21
• IUPAC Name: (2S)-N-(1-benzoyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)c2ccccc2)CC1=O
• InChI: InChI=1S/C32H33F4N3O5S/c1-31(2,33)17-25(29(41)38-26-18-39(19-27(26)40)30(42)23-7-5-4-6-8-23)37-28(32(34,35)36)22-11-9-20(10-12-22)21-13-15-24(16-14-21)45(3,43)44/h4-16,25-26,28,37H,17-19H2,1-3H3,(H,38,41)/t25-,26?,28-/m0/s1
• InChIKey: RURPLWGFUUTUPV-ZEJIAQGSSA-N
• XLogP: 4.67
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzoyl-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-benzoyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11193068) is (2S)-N-(1-benzoyl-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-benzoyl-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-benzoyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)c2ccccc2)CC1=O.

What is the InChIKey of (2S)-N-(1-benzoyl-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 RURPLWGFUUTUPV-ZEJIAQGSSA-N. The full InChI is InChI=1S/C32H33F4N3O5S/c1-31(2,33)17-25(29(41)38-26-18-39(19-27(26)40)30(42)23-7-5-4-6-8-23)37-28(32(34,35)36)22-11-9-20(10-12-22)21-13-15-24(16-14-21)45(3,43)44/h4-16,25-26,28,37H,17-19H2,1-3H3,(H,38,41)/t25-,26?,28-/m0/s1.

What are the key properties of (2S)-N-(1-benzoyl-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-benzoyl-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 647.69 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-benzoyl-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 11193068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).