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

C33H41BrN4O3 — CID 58933961

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

tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate (PubChem CID 58933961) has the molecular formula C33H41BrN4O3 and a molecular weight of 621.62 g/mol. Its IUPAC name is tert-butyl (2S,4S,5R)-1-(3-bromo-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-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate
• PubChem CID: 58933961
• Molecular Formula: C33H41BrN4O3
• Molecular Weight: 621.62 g/mol
• Exact Mass: 620.24
• IUPAC Name: tert-butyl (2S,4S,5R)-1-(3-bromo-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)c(Br)c1
• InChI: InChI=1S/C33H41BrN4O3/c1-21(2)18-33(30(40)41-32(6,7)8)19-23(27-20-35-15-16-37-27)28(26-11-9-10-14-36-26)38(33)29(39)22-12-13-24(25(34)17-22)31(3,4)5/h9-17,20-21,23,28H,18-19H2,1-8H3/t23-,28-,33+/m1/s1
• InChIKey: AZKFTHARZCFNAP-QZAZWMEMSA-N
• XLogP: 7.43
• TPSA: 85.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	7.43
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-(3-bromo-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-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate (CID 58933961) is tert-butyl (2S,4S,5R)-1-(3-bromo-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-(3-bromo-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-(3-bromo-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)c(Br)c1.

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

The InChIKey is AZKFTHARZCFNAP-QZAZWMEMSA-N. The full InChI is InChI=1S/C33H41BrN4O3/c1-21(2)18-33(30(40)41-32(6,7)8)19-23(27-20-35-15-16-37-27)28(26-11-9-10-14-36-26)38(33)29(39)22-12-13-24(25(34)17-22)31(3,4)5/h9-17,20-21,23,28H,18-19H2,1-8H3/t23-,28-,33+/m1/s1.

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

tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate has a molecular weight of 621.62 g/mol, XLogP of 7.43, 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-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58933961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).