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

C27H34N4O5S — CID 3007212

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

(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 3007212) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 3007212
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid
• SMILES: COc1cc(C(=O)N2[C@@H](c3cscn3)[C@H](c3nc(C)no3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C27H34N4O5S/c1-15(2)11-27(25(33)34)12-18(23-29-16(3)30-36-23)22(20-13-37-14-28-20)31(27)24(32)17-8-9-19(26(4,5)6)21(10-17)35-7/h8-10,13-15,18,22H,11-12H2,1-7H3,(H,33,34)/t18-,22-,27+/m1/s1
• InChIKey: ZXSMKRSXHYQGBP-RKQHAZBESA-N
• XLogP: 5.38
• TPSA: 118.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid (CID 3007212) is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3cscn3)[C@H](c3nc(C)no3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.

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

The InChIKey is ZXSMKRSXHYQGBP-RKQHAZBESA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-15(2)11-27(25(33)34)12-18(23-29-16(3)30-36-23)22(20-13-37-14-28-20)31(27)24(32)17-8-9-19(26(4,5)6)21(10-17)35-7/h8-10,13-15,18,22H,11-12H2,1-7H3,(H,33,34)/t18-,22-,27+/m1/s1.

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

(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 526.66 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3007212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).