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

C27H33N3O4S — CID 3007163

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

(2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 3007163) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 3007163
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: (2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc([C@@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)cc3)[C@H]2c2nccs2)on1
• InChI: InChI=1S/C27H33N3O4S/c1-16(2)14-27(25(32)33)15-20(21-13-17(3)29-34-21)22(23-28-11-12-35-23)30(27)24(31)18-7-9-19(10-8-18)26(4,5)6/h7-13,16,20,22H,14-15H2,1-6H3,(H,32,33)/t20-,22+,27-/m0/s1
• InChIKey: GXYBTVWFXDGTTO-ZIHSNCGMSA-N
• XLogP: 5.98
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 3007163) is (2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is Cc1cc([C@@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)cc3)[C@H]2c2nccs2)on1.

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

The InChIKey is GXYBTVWFXDGTTO-ZIHSNCGMSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-16(2)14-27(25(32)33)15-20(21-13-17(3)29-34-21)22(23-28-11-12-35-23)30(27)24(31)18-7-9-19(10-8-18)26(4,5)6/h7-13,16,20,22H,14-15H2,1-6H3,(H,32,33)/t20-,22+,27-/m0/s1.

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

(2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 495.65 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-1-(4-tert-butylbenzoyl)-4-(3-methyl-1,2-oxazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3007163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).