(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C28H33BrN4O3S — CID 10210456

About (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10210456) has the molecular formula C28H33BrN4O3S and a molecular weight of 585.57 g/mol. Its IUPAC name is (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 10210456
• Molecular Formula: C28H33BrN4O3S
• Molecular Weight: 585.57 g/mol
• Exact Mass: 584.15
• IUPAC Name: (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1cnc([C@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)c(Br)c3)[C@H]2c2nccs2)cn1
• InChI: InChI=1S/C28H33BrN4O3S/c1-16(2)12-28(26(35)36)13-19(22-15-31-17(3)14-32-22)23(24-30-9-10-37-24)33(28)25(34)18-7-8-20(21(29)11-18)27(4,5)6/h7-11,14-16,19,23H,12-13H2,1-6H3,(H,35,36)/t19-,23-,28+/m1/s1
• InChIKey: RZEVUOJIEKURKZ-VZQQDINASA-N
• XLogP: 6.54
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 10210456) is (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is Cc1cnc([C@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)c(Br)c3)[C@H]2c2nccs2)cn1.

What is the InChIKey of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is RZEVUOJIEKURKZ-VZQQDINASA-N. The full InChI is InChI=1S/C28H33BrN4O3S/c1-16(2)12-28(26(35)36)13-19(22-15-31-17(3)14-32-22)23(24-30-9-10-37-24)33(28)25(34)18-7-8-20(21(29)11-18)27(4,5)6/h7-11,14-16,19,23H,12-13H2,1-6H3,(H,35,36)/t19-,23-,28+/m1/s1.

What are the key properties of (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 585.57 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methylpyrazin-2-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10210456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).