(2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide

C24H33N3O4S — CID 168910001

About (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide (PubChem CID 168910001) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 168910001
• Molecular Formula: C24H33N3O4S
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.22
• IUPAC Name: (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)C(C)C)[C@H](C)O)cc1
• InChI: InChI=1S/C24H33N3O4S/c1-13(2)14(3)24(31)27-11-19(29)10-20(27)23(30)26-21(16(5)28)17-6-8-18(9-7-17)22-15(4)25-12-32-22/h6-9,12-14,16,19-21,28-29H,10-11H2,1-5H3,(H,26,30)/t14?,16-,19+,20-,21-/m0/s1
• InChIKey: IYZXGOWBOHJWFH-XZOHQOBWSA-N
• XLogP: 2.91
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide (CID 168910001) is (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C)C(C)C)[C@H](C)O)cc1.

What is the InChIKey of (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide?

The InChIKey is IYZXGOWBOHJWFH-XZOHQOBWSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-13(2)14(3)24(31)27-11-19(29)10-20(27)23(30)26-21(16(5)28)17-6-8-18(9-7-17)22-15(4)25-12-32-22/h6-9,12-14,16,19-21,28-29H,10-11H2,1-5H3,(H,26,30)/t14?,16-,19+,20-,21-/m0/s1.

What are the key properties of (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 459.61 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[(1R,2S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168910001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).