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

C29H38N4O5S — CID 126671822

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

1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 126671822) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 126671822
• Molecular Formula: C29H38N4O5S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.26
• IUPAC Name: 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)cc1
• InChI: InChI=1S/C29H38N4O5S/c1-16(2)25(23-12-24(32-38-23)29(4,5)6)28(37)33-13-20(35)11-22(33)27(36)31-21(14-34)18-7-9-19(10-8-18)26-17(3)30-15-39-26/h7-10,12,15-16,20-22,25,34-35H,11,13-14H2,1-6H3,(H,31,36)
• InChIKey: CDHOUYDHLYBKDQ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 126671822) is 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CO)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]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CDHOUYDHLYBKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-16(2)25(23-12-24(32-38-23)29(4,5)6)28(37)33-13-20(35)11-22(33)27(36)31-21(14-34)18-7-9-19(10-8-18)26-17(3)30-15-39-26/h7-10,12,15-16,20-22,25,34-35H,11,13-14H2,1-6H3,(H,31,36).

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

1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 554.71 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126671822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).