3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide

C32H34F4N4O5S — CID 11354336

About 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide

3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide (PubChem CID 11354336) has the molecular formula C32H34F4N4O5S and a molecular weight of 662.71 g/mol. Its IUPAC name is 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide
• PubChem CID: 11354336
• Molecular Formula: C32H34F4N4O5S
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.22
• IUPAC Name: 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide
• 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)Nc2ccccc2)CC1=O
• InChI: InChI=1S/C32H34F4N4O5S/c1-31(2,33)17-25(29(42)39-26-18-40(19-27(26)41)30(43)37-23-7-5-4-6-8-23)38-28(32(34,35)36)22-11-9-20(10-12-22)21-13-15-24(16-14-21)46(3,44)45/h4-16,25-26,28,38H,17-19H2,1-3H3,(H,37,43)(H,39,42)/t25-,26?,28-/m0/s1
• InChIKey: LTRXEZVFGIUPOD-ZEJIAQGSSA-N
• XLogP: 5.06
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide?

The IUPAC name of 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide (CID 11354336) is 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide.

What is the SMILES notation for 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide?

The canonical SMILES for 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide 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)Nc2ccccc2)CC1=O.

What is the InChIKey of 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide?

The InChIKey is LTRXEZVFGIUPOD-ZEJIAQGSSA-N. The full InChI is InChI=1S/C32H34F4N4O5S/c1-31(2,33)17-25(29(42)39-26-18-40(19-27(26)41)30(43)37-23-7-5-4-6-8-23)38-28(32(34,35)36)22-11-9-20(10-12-22)21-13-15-24(16-14-21)46(3,44)45/h4-16,25-26,28,38H,17-19H2,1-3H3,(H,37,43)(H,39,42)/t25-,26?,28-/m0/s1.

What are the key properties of 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide?

3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide has a molecular weight of 662.71 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 11354336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).