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

C29H44N4O8S2 — CID 166425281

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166425281) has the molecular formula C29H44N4O8S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166425281
• Molecular Formula: C29H44N4O8S2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.26
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COCCOCCOCCS(=O)(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C29H44N4O8S2/c1-20-25(42-19-31-20)22-8-6-21(7-9-22)17-30-27(35)24-16-23(34)18-33(24)28(36)26(29(2,3)4)32-43(37,38)15-14-41-13-12-40-11-10-39-5/h6-9,19,23-24,26,32,34H,10-18H2,1-5H3,(H,30,35)/t23-,24+,26-/m1/s1
• InChIKey: CTMXXQVGYJQVJV-RMTZWNOUSA-N
• XLogP: 1.71
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166425281) is (2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COCCOCCOCCS(=O)(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

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

The InChIKey is CTMXXQVGYJQVJV-RMTZWNOUSA-N. The full InChI is InChI=1S/C29H44N4O8S2/c1-20-25(42-19-31-20)22-8-6-21(7-9-22)17-30-27(35)24-16-23(34)18-33(24)28(36)26(29(2,3)4)32-43(37,38)15-14-41-13-12-40-11-10-39-5/h6-9,19,23-24,26,32,34H,10-18H2,1-5H3,(H,30,35)/t23-,24+,26-/m1/s1.

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 640.83 g/mol, XLogP of 1.71, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166425281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).