(2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one

C57H69F3N6O9S — CID 159343191

About (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one

(2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one (PubChem CID 159343191) has the molecular formula C57H69F3N6O9S and a molecular weight of 1071.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one
• PubChem CID: 159343191
• Molecular Formula: C57H69F3N6O9S
• Molecular Weight: 1071.27 g/mol
• Exact Mass: 1070.48
• IUPAC Name: (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one
• SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)C(C)C)C(=O)C(F)(F)F.Cc1cccc(-n2c(C)c(-c3ccnn3C)cc(C(=O)C(C)(C)C)c2=O)c1
• InChI: InChI=1S/C35H44F3N3O7S.C22H25N3O2/c1-20(2)26(33(46)41-18-8-9-27(41)32(45)39-29(21(3)4)30(43)35(36,37)38)19-28(42)22-10-12-23(13-11-22)31(44)40-49(47,48)25-16-14-24(15-17-25)34(5,6)7;1-14-8-7-9-16(12-14)25-15(2)17(19-10-11-23-24(19)6)13-18(21(25)27)20(26)22(3,4)5/h10-17,20-21,26-27,29H,8-9,18-19H2,1-7H3,(H,39,45)(H,40,44);7-13H,1-6H3/t26-,27-,29?;/m0./s1
• InChIKey: LGJSQQQROBJEIZ-PXICVLFBSA-N
• XLogP: 9.29
• TPSA: 203.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.27
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one?

The IUPAC name of (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one (CID 159343191) is (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one.

What is the SMILES notation for (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one?

The canonical SMILES for (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)C(C)C)C(=O)C(F)(F)F.Cc1cccc(-n2c(C)c(-c3ccnn3C)cc(C(=O)C(C)(C)C)c2=O)c1.

What is the InChIKey of (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one?

The InChIKey is LGJSQQQROBJEIZ-PXICVLFBSA-N. The full InChI is InChI=1S/C35H44F3N3O7S.C22H25N3O2/c1-20(2)26(33(46)41-18-8-9-27(41)32(45)39-29(21(3)4)30(43)35(36,37)38)19-28(42)22-10-12-23(13-11-22)31(44)40-49(47,48)25-16-14-24(15-17-25)34(5,6)7;1-14-8-7-9-16(12-14)25-15(2)17(19-10-11-23-24(19)6)13-18(21(25)27)20(26)22(3,4)5/h10-17,20-21,26-27,29H,8-9,18-19H2,1-7H3,(H,39,45)(H,40,44);7-13H,1-6H3/t26-,27-,29?;/m0./s1.

What are the key properties of (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one?

(2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one has a molecular weight of 1071.27 g/mol, XLogP of 9.29, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-4-[4-[(4-tert-butylphenyl)sulfonylcarbamoyl]phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one is sourced from PubChem (CID 159343191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).