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

C24H26N4O3S — CID 66545747

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

(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 66545747) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 66545747
• Molecular Formula: C24H26N4O3S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
• InChI: InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1
• InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
• XLogP: 2.90
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 66545747) is (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1.

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

The InChIKey is AFUSGLDYQSDIEU-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1.

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

(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66545747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).