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

C31H39BrN4O3S — CID 58934031

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

tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 58934031) has the molecular formula C31H39BrN4O3S and a molecular weight of 627.65 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-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
• PubChem CID: 58934031
• Molecular Formula: C31H39BrN4O3S
• Molecular Weight: 627.65 g/mol
• Exact Mass: 626.19
• IUPAC Name: tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
• SMILES: CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](c2cnccn2)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1
• InChI: InChI=1S/C31H39BrN4O3S/c1-19(2)16-31(28(38)39-30(6,7)8)17-21(24-18-33-11-12-34-24)25(26-35-13-14-40-26)36(31)27(37)20-9-10-22(23(32)15-20)29(3,4)5/h9-15,18-19,21,25H,16-17H2,1-8H3/t21-,25-,31+/m1/s1
• InChIKey: ZCWSQFKTNYDJGH-KVUJLMPWSA-N
• XLogP: 7.49
• TPSA: 85.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	7.49
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-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (CID 58934031) is tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](c2cnccn2)[C@H](c2nccs2)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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

The InChIKey is ZCWSQFKTNYDJGH-KVUJLMPWSA-N. The full InChI is InChI=1S/C31H39BrN4O3S/c1-19(2)16-31(28(38)39-30(6,7)8)17-21(24-18-33-11-12-34-24)25(26-35-13-14-40-26)36(31)27(37)20-9-10-22(23(32)15-20)29(3,4)5/h9-15,18-19,21,25H,16-17H2,1-8H3/t21-,25-,31+/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-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 627.65 g/mol, XLogP of 7.49, 6 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-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58934031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).