(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide

C133H179Br3N26O19S6 — CID 165028785

About (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 165028785) has the molecular formula C133H179Br3N26O19S6 and a molecular weight of 2878.17 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 165028785
• Molecular Formula: C133H179Br3N26O19S6
• Molecular Weight: 2878.17 g/mol
• Exact Mass: 2872.97
• IUPAC Name: (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC.CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CS(=O)(=O)N1CCC(Nc2ncc(Br)c(N3CCCc4ccccc43)n2)CC1.CS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCC4)n2)CC1.CS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCC4)n2)CC1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1
• InChI: InChI=1S/C27H38N4O4S.C25H34N4O4S.C24H33N3O3S.C19H24BrN5O2S.2C18H22BrN5O3S.C2H6/c1-8-18-11-19(23-16(3)28-14-36-23)9-10-21(18)15(2)29-25(34)22-12-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-14(24(4,5)6)23(30)27-12-19(28)11-20(27)22(29)26-15(2)17-7-9-18(10-8-17)21-16(3)25-13-31-21;1-28(26,27)24-11-8-15(9-12-24)22-19-21-13-16(20)18(23-19)25-10-4-6-14-5-2-3-7-17(14)25;2*1-28(25,26)24-8-5-13(6-9-24)21-18-20-11-14(19)17(23-18)22-15-4-2-3-12-7-10-27-16(12)15;1-2/h9-11,14-15,20,22,24,33H,8,12-13H2,1-7H3,(H,29,34)(H,30,32);7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);7-10,13-15,19-20,28H,11-12H2,1-6H3,(H,26,29);2-3,5,7,13,15H,4,6,8-12H2,1H3,(H,21,22,23);2*2-4,11,13H,5-10H2,1H3,(H2,20,21,22,23);1-2H3/t15-,20+,22?,24+;14-,19+,20?,22+;14-,15+,19-,20+;;;;/m001..../s1
• InChIKey: MHSIFJRCHBRURL-WUJZCYBESA-N
• XLogP: 19.81
• TPSA: 577.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2878.17
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide (CID 165028785) is (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide is CC.CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.CCc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(C)=O)C(C)(C)C.CS(=O)(=O)N1CCC(Nc2ncc(Br)c(N3CCCc4ccccc43)n2)CC1.CS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCC4)n2)CC1.CS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc4c3OCC4)n2)CC1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C)C(C)(C)C)cc1.

What is the InChIKey of (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is MHSIFJRCHBRURL-WUJZCYBESA-N. The full InChI is InChI=1S/C27H38N4O4S.C25H34N4O4S.C24H33N3O3S.C19H24BrN5O2S.2C18H22BrN5O3S.C2H6/c1-8-18-11-19(23-16(3)28-14-36-23)9-10-21(18)15(2)29-25(34)22-12-20(33)13-31(22)26(35)24(27(5,6)7)30-17(4)32;1-14(17-7-9-18(10-8-17)21-15(2)26-13-34-21)27-23(32)20-11-19(31)12-29(20)24(33)22(25(4,5)6)28-16(3)30;1-14(24(4,5)6)23(30)27-12-19(28)11-20(27)22(29)26-15(2)17-7-9-18(10-8-17)21-16(3)25-13-31-21;1-28(26,27)24-11-8-15(9-12-24)22-19-21-13-16(20)18(23-19)25-10-4-6-14-5-2-3-7-17(14)25;2*1-28(25,26)24-8-5-13(6-9-24)21-18-20-11-14(19)17(23-18)22-15-4-2-3-12-7-10-27-16(12)15;1-2/h9-11,14-15,20,22,24,33H,8,12-13H2,1-7H3,(H,29,34)(H,30,32);7-10,13-14,19-20,22,31H,11-12H2,1-6H3,(H,27,32)(H,28,30);7-10,13-15,19-20,28H,11-12H2,1-6H3,(H,26,29);2-3,5,7,13,15H,4,6,8-12H2,1H3,(H,21,22,23);2*2-4,11,13H,5-10H2,1H3,(H2,20,21,22,23);1-2H3/t15-,20+,22?,24+;14-,19+,20?,22+;14-,15+,19-,20+;;;;/m001..../s1.

What are the key properties of (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 2878.17 g/mol, XLogP of 19.81, 32 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;bis(5-bromo-4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine);5-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165028785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).