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

C33H42N4O3 — CID 58933986

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

tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate (PubChem CID 58933986) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate
• PubChem CID: 58933986
• Molecular Formula: C33H42N4O3
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.33
• IUPAC Name: tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate
• SMILES: CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](c2cnccn2)[C@H](c2ccccn2)N1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C33H42N4O3/c1-22(2)19-33(30(39)40-32(6,7)8)20-25(27-21-34-17-18-36-27)28(26-11-9-10-16-35-26)37(33)29(38)23-12-14-24(15-13-23)31(3,4)5/h9-18,21-22,25,28H,19-20H2,1-8H3/t25-,28-,33+/m1/s1
• InChIKey: PBDORTORINZYNZ-ANDHLSMFSA-N
• XLogP: 6.67
• TPSA: 85.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate (CID 58933986) is tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate is CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](c2cnccn2)[C@H](c2ccccn2)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)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate?

The InChIKey is PBDORTORINZYNZ-ANDHLSMFSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-22(2)19-33(30(39)40-32(6,7)8)20-25(27-21-34-17-18-36-27)28(26-11-9-10-16-35-26)37(33)29(38)23-12-14-24(15-13-23)31(3,4)5/h9-18,21-22,25,28H,19-20H2,1-8H3/t25-,28-,33+/m1/s1.

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

tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate has a molecular weight of 542.72 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58933986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).