(2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C27H38N2O5S — CID 69143150

About (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 69143150) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 69143150
• Molecular Formula: C27H38N2O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.25
• IUPAC Name: (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• SMILES: COc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](C(C)(C)O)C[C@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C27H38N2O5S/c1-16(2)14-27(24(31)32)15-19(26(6,7)33)21(22-28-11-12-35-22)29(27)23(30)17-9-10-18(25(3,4)5)20(13-17)34-8/h9-13,16,19,21,33H,14-15H2,1-8H3,(H,31,32)/t19-,21-,27-/m1/s1
• InChIKey: GNSKKEXPOIMGRA-YOPMBXEFSA-N
• XLogP: 5.29
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 69143150) is (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](C(C)(C)O)C[C@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.

What is the InChIKey of (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is GNSKKEXPOIMGRA-YOPMBXEFSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-16(2)14-27(24(31)32)15-19(26(6,7)33)21(22-28-11-12-35-22)29(27)23(30)17-9-10-18(25(3,4)5)20(13-17)34-8/h9-13,16,19,21,33H,14-15H2,1-8H3,(H,31,32)/t19-,21-,27-/m1/s1.

What are the key properties of (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

(2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 502.68 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69143150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).