1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H32FIN4O4S — CID 176948259

About 1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176948259) has the molecular formula C24H32FIN4O4S and a molecular weight of 618.51 g/mol. Its IUPAC name is 1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176948259
• Molecular Formula: C24H32FIN4O4S
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.12
• IUPAC Name: 1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)NC(C(O)N1CC(O)C(F)C1C(=O)NCc1ccc(-c2scnc2C)cc1I)C(C)(C)C
• InChI: InChI=1S/C24H32FIN4O4S/c1-12-20(35-11-28-12)14-6-7-15(16(26)8-14)9-27-22(33)19-18(25)17(32)10-30(19)23(34)21(24(3,4)5)29-13(2)31/h6-8,11,17-19,21,23,32,34H,9-10H2,1-5H3,(H,27,33)(H,29,31)
• InChIKey: LIKZVRFQFLIHLT-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176948259) is 1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)NC(C(O)N1CC(O)C(F)C1C(=O)NCc1ccc(-c2scnc2C)cc1I)C(C)(C)C.

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

The InChIKey is LIKZVRFQFLIHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FIN4O4S/c1-12-20(35-11-28-12)14-6-7-15(16(26)8-14)9-27-22(33)19-18(25)17(32)10-30(19)23(34)21(24(3,4)5)29-13(2)31/h6-8,11,17-19,21,23,32,34H,9-10H2,1-5H3,(H,27,33)(H,29,31).

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

1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 618.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetamido-1-hydroxy-3,3-dimethylbutyl)-3-fluoro-4-hydroxy-N-[[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176948259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).