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

C26H31N3O4S — CID 138656652

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

(4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138656652) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is (4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138656652
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: (4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC1(C(=O)NCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(O)c1cccc(OC)c1
• InChI: InChI=1S/C26H31N3O4S/c1-4-26(13-21(30)15-29(26)24(31)20-6-5-7-22(12-20)33-3)25(32)27-14-18-8-10-19(11-9-18)23-17(2)28-16-34-23/h5-12,16,21,24,30-31H,4,13-15H2,1-3H3,(H,27,32)/t21-,24?,26?/m1/s1
• InChIKey: LTIKBNXMOAIFFX-NGYDJQAMSA-N
• XLogP: 3.65
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138656652) is (4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCC1(C(=O)NCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(O)c1cccc(OC)c1.

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

The InChIKey is LTIKBNXMOAIFFX-NGYDJQAMSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-4-26(13-21(30)15-29(26)24(31)20-6-5-7-22(12-20)33-3)25(32)27-14-18-8-10-19(11-9-18)23-17(2)28-16-34-23/h5-12,16,21,24,30-31H,4,13-15H2,1-3H3,(H,27,32)/t21-,24?,26?/m1/s1.

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

(4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-ethyl-4-hydroxy-1-[hydroxy-(3-methoxyphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138656652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).