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

C28H40N4O4S — CID 167062450

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

1-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 167062450) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 167062450
• Molecular Formula: C28H40N4O4S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.28
• IUPAC Name: 1-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(C)CN2C(=O)C(NC(=O)CC(C)C)C(C)(C)C)c(O)c1
• InChI: InChI=1S/C28H40N4O4S/c1-16(2)10-23(34)31-25(28(5,6)7)27(36)32-14-17(3)11-21(32)26(35)29-13-20-9-8-19(12-22(20)33)24-18(4)30-15-37-24/h8-9,12,15-17,21,25,33H,10-11,13-14H2,1-7H3,(H,29,35)(H,31,34)
• InChIKey: HFDPPZJHFUHUGU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	4.25
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-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (CID 167062450) is 1-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(C)CN2C(=O)C(NC(=O)CC(C)C)C(C)(C)C)c(O)c1.

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

The InChIKey is HFDPPZJHFUHUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-16(2)10-23(34)31-25(28(5,6)7)27(36)32-14-17(3)11-21(32)26(35)29-13-20-9-8-19(12-22(20)33)24-18(4)30-15-37-24/h8-9,12,15-17,21,25,33H,10-11,13-14H2,1-7H3,(H,29,35)(H,31,34).

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

1-[3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 4.25, 8 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-(3-methylbutanoylamino)butanoyl]-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167062450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).