1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C32H48N4O4S — CID 138657184

About 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138657184) has the molecular formula C32H48N4O4S and a molecular weight of 584.83 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138657184
• Molecular Formula: C32H48N4O4S
• Molecular Weight: 584.83 g/mol
• Exact Mass: 584.34
• IUPAC Name: 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C(C)CC(C)C(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C32H48N4O4S/c1-19(14-20(2)31(4,5)6)28(38)35-27(32(7,8)9)30(40)36-17-24(37)15-25(36)29(39)33-16-22-10-12-23(13-11-22)26-21(3)34-18-41-26/h10-13,18-20,24-25,27,37H,14-17H2,1-9H3,(H,33,39)(H,35,38)
• InChIKey: RUPJMQKHDYSPJK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138657184) is 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C(C)CC(C)C(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is RUPJMQKHDYSPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O4S/c1-19(14-20(2)31(4,5)6)28(38)35-27(32(7,8)9)30(40)36-17-24(37)15-25(36)29(39)33-16-22-10-12-23(13-11-22)26-21(3)34-18-41-26/h10-13,18-20,24-25,27,37H,14-17H2,1-9H3,(H,33,39)(H,35,38).

What are the key properties of 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 584.83 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-(2,4,5,5-tetramethylhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138657184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).