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

C27H32N4O3S — CID 10185014

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

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10185014) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 10185014
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2cncs2)N1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H32N4O3S/c1-17(2)12-27(25(33)34)13-20(21-14-28-10-11-30-21)23(22-15-29-16-35-22)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-11,14-17,20,23H,12-13H2,1-5H3,(H,33,34)/t20-,23-,27+/m1/s1
• InChIKey: RLGMYBRQNGBSED-LXHIVTORSA-N
• XLogP: 5.47
• TPSA: 96.28 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	492.65
LogP ≤ 5	5.47
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-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid (CID 10185014) is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](c2cnccn2)[C@H](c2cncs2)N1C(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is RLGMYBRQNGBSED-LXHIVTORSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-17(2)12-27(25(33)34)13-20(21-14-28-10-11-30-21)23(22-15-29-16-35-22)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-11,14-17,20,23H,12-13H2,1-5H3,(H,33,34)/t20-,23-,27+/m1/s1.

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

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 492.65 g/mol, XLogP of 5.47, 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-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10185014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).