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

C25H36N4O2S — CID 171103613

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

1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171103613) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171103613
• Molecular Formula: C25H36N4O2S
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.26
• IUPAC Name: 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CNC(C(=O)N1CCCC1C(=O)NC(C)c1ccc(-c2scnc2C)cc1C)C(C)(C)C
• InChI: InChI=1S/C25H36N4O2S/c1-15-13-18(21-17(3)27-14-32-21)10-11-19(15)16(2)28-23(30)20-9-8-12-29(20)24(31)22(26-7)25(4,5)6/h10-11,13-14,16,20,22,26H,8-9,12H2,1-7H3,(H,28,30)
• InChIKey: YBGGTIVVQCEBCV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171103613) is 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CNC(C(=O)N1CCCC1C(=O)NC(C)c1ccc(-c2scnc2C)cc1C)C(C)(C)C.

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

The InChIKey is YBGGTIVVQCEBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-15-13-18(21-17(3)27-14-32-21)10-11-19(15)16(2)28-23(30)20-9-8-12-29(20)24(31)22(26-7)25(4,5)6/h10-11,13-14,16,20,22,26H,8-9,12H2,1-7H3,(H,28,30).

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

1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 456.66 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171103613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).