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

C27H38N4O4S — CID 142386290

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

4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142386290) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142386290
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: 4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCCC(C)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)C
• InChI: InChI=1S/C27H38N4O4S/c1-6-7-17(4)25(33)30-23(16(2)3)27(35)31-14-21(32)12-22(31)26(34)28-13-19-8-10-20(11-9-19)24-18(5)29-15-36-24/h8-11,15-17,21-23,32H,6-7,12-14H2,1-5H3,(H,28,34)(H,30,33)
• InChIKey: AYKJTKHTDBBQCS-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142386290) is 4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCCC(C)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)C.

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

The InChIKey is AYKJTKHTDBBQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-6-7-17(4)25(33)30-23(16(2)3)27(35)31-14-21(32)12-22(31)26(34)28-13-19-8-10-20(11-9-19)24-18(5)29-15-36-24/h8-11,15-17,21-23,32H,6-7,12-14H2,1-5H3,(H,28,34)(H,30,33).

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

4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[3-methyl-2-(2-methylpentanoylamino)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142386290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).