1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide

C27H38N4O4S — CID 167062449

About 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide

1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 167062449) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 167062449
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: CCCC(=O)NC(C(=O)N1CC(C)CC1C(=O)NCc1ccc(-c2scnc2C)cc1O)C(C)(C)C
• InChI: InChI=1S/C27H38N4O4S/c1-7-8-22(33)30-24(27(4,5)6)26(35)31-14-16(2)11-20(31)25(34)28-13-19-10-9-18(12-21(19)32)23-17(3)29-15-36-23/h9-10,12,15-16,20,24,32H,7-8,11,13-14H2,1-6H3,(H,28,34)(H,30,33)
• InChIKey: GRECVEHRRFPUEZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (CID 167062449) is 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is CCCC(=O)NC(C(=O)N1CC(C)CC1C(=O)NCc1ccc(-c2scnc2C)cc1O)C(C)(C)C.

What is the InChIKey of 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is GRECVEHRRFPUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-7-8-22(33)30-24(27(4,5)6)26(35)31-14-16(2)11-20(31)25(34)28-13-19-10-9-18(12-21(19)32)23-17(3)29-15-36-23/h9-10,12,15-16,20,24,32H,7-8,11,13-14H2,1-6H3,(H,28,34)(H,30,33).

What are the key properties of 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(butanoylamino)-3,3-dimethylbutanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167062449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).