1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C29H37FN4O4S — CID 126671823

About 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 126671823) has the molecular formula C29H37FN4O4S and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 126671823
• Molecular Formula: C29H37FN4O4S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.25
• IUPAC Name: 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CF)NC(=O)C2CC(O)CN2C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)cc1
• InChI: InChI=1S/C29H37FN4O4S/c1-16(2)25(23-12-24(33-38-23)29(4,5)6)28(37)34-14-20(35)11-22(34)27(36)32-21(13-30)18-7-9-19(10-8-18)26-17(3)31-15-39-26/h7-10,12,15-16,20-22,25,35H,11,13-14H2,1-6H3,(H,32,36)
• InChIKey: HXTYEXAWEHPUNI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 126671823) is 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CF)NC(=O)C2CC(O)CN2C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)cc1.

What is the InChIKey of 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is HXTYEXAWEHPUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4S/c1-16(2)25(23-12-24(33-38-23)29(4,5)6)28(37)34-14-20(35)11-22(34)27(36)32-21(13-30)18-7-9-19(10-8-18)26-17(3)31-15-39-26/h7-10,12,15-16,20-22,25,35H,11,13-14H2,1-6H3,(H,32,36).

What are the key properties of 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 556.70 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 126671823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).