(4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid

C28H33ClN4O4S — CID 91044021

About (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid

(4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 91044021) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
• PubChem CID: 91044021
• Molecular Formula: C28H33ClN4O4S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.19
• IUPAC Name: (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
• SMILES: COc1cc(C(=O)N2[C@@H](c3cnc(Cl)s3)[C@@H](c3cnccn3)CC2(CC(C)C)C(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C28H33ClN4O4S/c1-16(2)12-28(25(35)36)13-18(20-14-30-9-10-31-20)23(22-15-32-26(29)38-22)33(28)24(34)17-7-8-19(27(3,4)5)21(11-17)37-6/h7-11,14-16,18,23H,12-13H2,1-6H3,(H,35,36)/t18-,23-,28?/m1/s1
• InChIKey: GPOAYEVDKMRIMX-SHYXIPPNSA-N
• XLogP: 6.13
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (CID 91044021) is (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3cnc(Cl)s3)[C@@H](c3cnccn3)CC2(CC(C)C)C(=O)O)ccc1C(C)(C)C.

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

The InChIKey is GPOAYEVDKMRIMX-SHYXIPPNSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-16(2)12-28(25(35)36)13-18(20-14-30-9-10-31-20)23(22-15-32-26(29)38-22)33(28)24(34)17-7-8-19(27(3,4)5)21(11-17)37-6/h7-11,14-16,18,23H,12-13H2,1-6H3,(H,35,36)/t18-,23-,28?/m1/s1.

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

(4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 557.12 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91044021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).