(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C28H34N4O3S — CID 10185703

About (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10185703) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 10185703
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccc([C@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)cc3)[C@H]2c2nccs2)nn1
• InChI: InChI=1S/C28H34N4O3S/c1-17(2)15-28(26(34)35)16-21(22-12-7-18(3)30-31-22)23(24-29-13-14-36-24)32(28)25(33)19-8-10-20(11-9-19)27(4,5)6/h7-14,17,21,23H,15-16H2,1-6H3,(H,34,35)/t21-,23-,28+/m1/s1
• InChIKey: OSSASPHRKFDLPW-PRKAKTJASA-N
• XLogP: 5.78
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 10185703) is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is Cc1ccc([C@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)cc3)[C@H]2c2nccs2)nn1.

What is the InChIKey of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is OSSASPHRKFDLPW-PRKAKTJASA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-17(2)15-28(26(34)35)16-21(22-12-7-18(3)30-31-22)23(24-29-13-14-36-24)32(28)25(33)19-8-10-20(11-9-19)27(4,5)6/h7-14,17,21,23H,15-16H2,1-6H3,(H,34,35)/t21-,23-,28+/m1/s1.

What are the key properties of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 506.67 g/mol, XLogP of 5.78, 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-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10185703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).