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

C₂₄H₂₇N₃O₄S — CID 155026984

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

(2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155026984) has the molecular formula C₂₄H₂₇N₃O₄S and a molecular weight of 453.56 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155026984
• Molecular Formula: C₂₄H₂₇N₃O₄S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.17
• IUPAC Name: (2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-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(O)c2C)cc1
• InChI: InChI=1S/C24H27N3O4S/c1-14-19(4-3-5-21(14)29)24(31)27-12-18(28)10-20(27)23(30)25-11-16-6-8-17(9-7-16)22-15(2)26-13-32-22/h3-9,13,18,20,24,28-29,31H,10-12H2,1-2H3,(H,25,30)/t18-,20+,24?/m1/s1
• InChIKey: HJQLCMXFIJYADK-SWTGPKDFSA-N
• XLogP: 2.88
• TPSA: 105.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155026984) is (2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-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(O)c2C)cc1.

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

The InChIKey is HJQLCMXFIJYADK-SWTGPKDFSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-14-19(4-3-5-21(14)29)24(31)27-12-18(28)10-20(27)23(30)25-11-16-6-8-17(9-7-16)22-15(2)26-13-32-22/h3-9,13,18,20,24,28-29,31H,10-12H2,1-2H3,(H,25,30)/t18-,20+,24?/m1/s1.

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

(2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155026984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155026984 — identifiers, structure, computed properties (public domain)

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