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

C30H40BrN3O4 — CID 59989452

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

tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate (PubChem CID 59989452) has the molecular formula C30H40BrN3O4 and a molecular weight of 586.57 g/mol. Its IUPAC name is tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate
• PubChem CID: 59989452
• Molecular Formula: C30H40BrN3O4
• Molecular Weight: 586.57 g/mol
• Exact Mass: 585.22
• IUPAC Name: tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate
• SMILES: CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](C(N)=O)[C@H](c2ccccn2)N1C(=O)c1ccc(C(C)(C)C)c(Br)c1
• InChI: InChI=1S/C30H40BrN3O4/c1-18(2)16-30(27(37)38-29(6,7)8)17-20(25(32)35)24(23-11-9-10-14-33-23)34(30)26(36)19-12-13-21(22(31)15-19)28(3,4)5/h9-15,18,20,24H,16-17H2,1-8H3,(H2,32,35)/t20-,24+,30-/m0/s1
• InChIKey: LNPIOCFNOSNBLR-AJUGZHKCSA-N
• XLogP: 5.96
• TPSA: 102.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate (CID 59989452) is tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate is CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](C(N)=O)[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)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate?

The InChIKey is LNPIOCFNOSNBLR-AJUGZHKCSA-N. The full InChI is InChI=1S/C30H40BrN3O4/c1-18(2)16-30(27(37)38-29(6,7)8)17-20(25(32)35)24(23-11-9-10-14-33-23)34(30)26(36)19-12-13-21(22(31)15-19)28(3,4)5/h9-15,18,20,24H,16-17H2,1-8H3,(H2,32,35)/t20-,24+,30-/m0/s1.

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

tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate has a molecular weight of 586.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 59989452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).