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

C32H41ClN4O4S — CID 90961839

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

tert-butyl (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate (PubChem CID 90961839) has the molecular formula C32H41ClN4O4S and a molecular weight of 613.22 g/mol. Its IUPAC name is tert-butyl (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate
• PubChem CID: 90961839
• Molecular Formula: C32H41ClN4O4S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.25
• IUPAC Name: tert-butyl (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate
• SMILES: COc1cc(C(=O)N2[C@@H](c3cnc(Cl)s3)[C@@H](c3cnccn3)CC2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C
• InChI: InChI=1S/C32H41ClN4O4S/c1-19(2)15-32(28(39)41-31(6,7)8)16-21(23-17-34-12-13-35-23)26(25-18-36-29(33)42-25)37(32)27(38)20-10-11-22(30(3,4)5)24(14-20)40-9/h10-14,17-19,21,26H,15-16H2,1-9H3/t21-,26-,32?/m1/s1
• InChIKey: XNTALWVSKDFKFJ-KLNVMUMUSA-N
• XLogP: 7.39
• TPSA: 94.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate (CID 90961839) is tert-butyl (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate.

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

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

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

The InChIKey is XNTALWVSKDFKFJ-KLNVMUMUSA-N. The full InChI is InChI=1S/C32H41ClN4O4S/c1-19(2)15-32(28(39)41-31(6,7)8)16-21(23-17-34-12-13-35-23)26(25-18-36-29(33)42-25)37(32)27(38)20-10-11-22(30(3,4)5)24(14-20)40-9/h10-14,17-19,21,26H,15-16H2,1-9H3/t21-,26-,32?/m1/s1.

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

tert-butyl (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate has a molecular weight of 613.22 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90961839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).