2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one

C89H118N12O9S3 — CID 159845505

About 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 159845505) has the molecular formula C89H118N12O9S3 and a molecular weight of 1596.20 g/mol. Its IUPAC name is 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 159845505
• Molecular Formula: C89H118N12O9S3
• Molecular Weight: 1596.20 g/mol
• Exact Mass: 1594.83
• IUPAC Name: 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: Cc1ncsc1-c1ccc(C(C)CC(=O)C2CC(O)CN2C(=O)C(C(C)C)n2cc(C(C)(C)C)cn2)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2CC(O)CN2C(=O)C(C(C)C)n2cc(C(C)(C)C)cn2)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2CC(O)CN2C(=O)C(n2cc(C(C)(C)C)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/2C30H40N4O3S.C29H38N4O3S/c1-19-26(38-18-31-19)21-11-8-20(9-12-21)10-13-25(36)24-14-23(35)17-33(24)28(37)27(30(5,6)7)34-16-22(15-32-34)29(2,3)4;1-18(2)27(34-15-23(14-32-34)30(5,6)7)29(37)33-16-24(35)13-25(33)26(36)12-19(3)21-8-10-22(11-9-21)28-20(4)31-17-38-28;1-18(2)26(33-15-22(14-31-33)29(4,5)6)28(36)32-16-23(34)13-24(32)25(35)12-9-20-7-10-21(11-8-20)27-19(3)30-17-37-27/h8-9,11-12,15-16,18,23-24,27,35H,10,13-14,17H2,1-7H3;8-11,14-15,17-19,24-25,27,35H,12-13,16H2,1-7H3;7-8,10-11,14-15,17-18,23-24,26,34H,9,12-13,16H2,1-6H3
• InChIKey: NPFXSJSEWPKGKO-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 264.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.20
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 159845505) is 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one is Cc1ncsc1-c1ccc(C(C)CC(=O)C2CC(O)CN2C(=O)C(C(C)C)n2cc(C(C)(C)C)cn2)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2CC(O)CN2C(=O)C(C(C)C)n2cc(C(C)(C)C)cn2)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2CC(O)CN2C(=O)C(n2cc(C(C)(C)C)cn2)C(C)(C)C)cc1.

What is the InChIKey of 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is NPFXSJSEWPKGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H40N4O3S.C29H38N4O3S/c1-19-26(38-18-31-19)21-11-8-20(9-12-21)10-13-25(36)24-14-23(35)17-33(24)28(37)27(30(5,6)7)34-16-22(15-32-34)29(2,3)4;1-18(2)27(34-15-23(14-32-34)30(5,6)7)29(37)33-16-24(35)13-25(33)26(36)12-19(3)21-8-10-22(11-9-21)28-20(4)31-17-38-28;1-18(2)26(33-15-22(14-31-33)29(4,5)6)28(36)32-16-23(34)13-24(32)25(35)12-9-20-7-10-21(11-8-20)27-19(3)30-17-37-27/h8-9,11-12,15-16,18,23-24,27,35H,10,13-14,17H2,1-7H3;8-11,14-15,17-19,24-25,27,35H,12-13,16H2,1-7H3;7-8,10-11,14-15,17-18,23-24,26,34H,9,12-13,16H2,1-6H3.

What are the key properties of 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one?

2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 1596.20 g/mol, XLogP of 15.87, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 159845505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).