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

C139H158F6N14O19S2 — CID 158510436

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

(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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 158510436) has the molecular formula C139H158F6N14O19S2 and a molecular weight of 2506.99 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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 158510436
• Molecular Formula: C139H158F6N14O19S2
• Molecular Weight: 2506.99 g/mol
• Exact Mass: 2505.12
• 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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)C(C)(C)C)cc1)C(C)C)C(=O)C(F)(F)F.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.[C-]#[N+]c1ccc(-n2nccc2-c2cc(C(=O)C(C)(C)C)c(=O)n(-c3cccc(C)c3)c2C)cc1.[C-]#[N+]c1ccc(S(=O)c2cc(C(=O)C(C)(C)C)c(=O)n(-c3cccc(C)c3)c2C)cc1
• InChI: InChI=1S/C35H44F3N3O7S.C29H39F3N2O5.C28H26N4O2.C25H24N2O3S.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;1-16(2)20(15-22(35)18-10-12-19(13-11-18)24(36)28(5,6)7)27(39)34-14-8-9-21(34)26(38)33-23(17(3)4)25(37)29(30,31)32;1-18-8-7-9-22(16-18)31-19(2)23(17-24(27(31)34)26(33)28(3,4)5)25-14-15-30-32(25)21-12-10-20(29-6)11-13-21;1-16-8-7-9-19(14-16)27-17(2)22(15-21(24(27)29)23(28)25(3,4)5)31(30)20-12-10-18(26-6)11-13-20;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);10-13,16-17,20-21,23H,8-9,14-15H2,1-7H3,(H,33,38);7-17H,1-5H3;7-15H,1-5H3;7-13H,1-6H3/t26-,27-,29?;20-,21-,23?;;;/m00.../s1
• InChIKey: HKZGAVFMOIAQMM-RXGGDMRISA-N
• XLogP: 25.81
• TPSA: 426.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2506.99
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 158510436) 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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

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

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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)c1ccc(C(=O)C(C)(C)C)cc1)C(C)C)C(=O)C(F)(F)F.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.[C-]#[N+]c1ccc(-n2nccc2-c2cc(C(=O)C(C)(C)C)c(=O)n(-c3cccc(C)c3)c2C)cc1.[C-]#[N+]c1ccc(S(=O)c2cc(C(=O)C(C)(C)C)c(=O)n(-c3cccc(C)c3)c2C)cc1.

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

The InChIKey is HKZGAVFMOIAQMM-RXGGDMRISA-N. The full InChI is InChI=1S/C35H44F3N3O7S.C29H39F3N2O5.C28H26N4O2.C25H24N2O3S.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;1-16(2)20(15-22(35)18-10-12-19(13-11-18)24(36)28(5,6)7)27(39)34-14-8-9-21(34)26(38)33-23(17(3)4)25(37)29(30,31)32;1-18-8-7-9-22(16-18)31-19(2)23(17-24(27(31)34)26(33)28(3,4)5)25-14-15-30-32(25)21-12-10-20(29-6)11-13-21;1-16-8-7-9-19(14-16)27-17(2)22(15-21(24(27)29)23(28)25(3,4)5)31(30)20-12-10-18(26-6)11-13-20;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);10-13,16-17,20-21,23H,8-9,14-15H2,1-7H3,(H,33,38);7-17H,1-5H3;7-15H,1-5H3;7-13H,1-6H3/t26-,27-,29?;20-,21-,23?;;;/m00.../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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

(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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 2506.99 g/mol, XLogP of 25.81, 33 rotatable bonds, 3 hydrogen bond donors, and 26 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)-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-5-(4-isocyanophenyl)sulfinyl-6-methyl-1-(3-methylphenyl)pyridin-2-one;3-(2,2-dimethylpropanoyl)-6-methyl-1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pyridin-2-one;(2S)-1-[(2S)-4-[4-(2,2-dimethylpropanoyl)phenyl]-4-oxo-2-propan-2-ylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158510436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).