4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide

C29H34N4O4S — CID 123503328

About 4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide

4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide (PubChem CID 123503328) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide
• PubChem CID: 123503328
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2CC(C(C)C)N2Cc3ccccc3C2=O)c(O)c1
• InChI: InChI=1S/C29H34N4O4S/c1-17(2)25(33-13-21-6-4-5-7-23(21)29(33)37)15-32-14-22(34)11-24(32)28(36)30-12-20-9-8-19(10-26(20)35)27-18(3)31-16-38-27/h4-10,16-17,22,24-25,34-35H,11-15H2,1-3H3,(H,30,36)
• InChIKey: WYCDHITXTDPWLS-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 106.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide (CID 123503328) is 4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2CC(C(C)C)N2Cc3ccccc3C2=O)c(O)c1.

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

The InChIKey is WYCDHITXTDPWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-17(2)25(33-13-21-6-4-5-7-23(21)29(33)37)15-32-14-22(34)11-24(32)28(36)30-12-20-9-8-19(10-26(20)35)27-18(3)31-16-38-27/h4-10,16-17,22,24-25,34-35H,11-15H2,1-3H3,(H,30,36).

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

4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123503328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).