tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate

C37H44N4O3S — CID 131726567

About tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate

tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate (PubChem CID 131726567) has the molecular formula C37H44N4O3S and a molecular weight of 624.85 g/mol. Its IUPAC name is tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate
• PubChem CID: 131726567
• Molecular Formula: C37H44N4O3S
• Molecular Weight: 624.85 g/mol
• Exact Mass: 624.31
• IUPAC Name: tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate
• SMILES: CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](c2cnccn2)[C@H](c2csc(-c3ccccc3)n2)N1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C37H44N4O3S/c1-24(2)20-37(34(43)44-36(6,7)8)21-28(29-22-38-18-19-39-29)31(30-23-45-32(40-30)25-12-10-9-11-13-25)41(37)33(42)26-14-16-27(17-15-26)35(3,4)5/h9-19,22-24,28,31H,20-21H2,1-8H3/t28-,31-,37+/m1/s1
• InChIKey: ZJEZQGZWNAGFPV-UULSEURKSA-N
• XLogP: 8.40
• TPSA: 85.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.85
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate (CID 131726567) is tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate is CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](c2cnccn2)[C@H](c2csc(-c3ccccc3)n2)N1C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate?

The InChIKey is ZJEZQGZWNAGFPV-UULSEURKSA-N. The full InChI is InChI=1S/C37H44N4O3S/c1-24(2)20-37(34(43)44-36(6,7)8)21-28(29-22-38-18-19-39-29)31(30-23-45-32(40-30)25-12-10-9-11-13-25)41(37)33(42)26-14-16-27(17-15-26)35(3,4)5/h9-19,22-24,28,31H,20-21H2,1-8H3/t28-,31-,37+/m1/s1.

What are the key properties of tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate?

tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate has a molecular weight of 624.85 g/mol, XLogP of 8.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 131726567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).