(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H75N11O10S — CID 135157062

About (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135157062) has the molecular formula C53H75N11O10S and a molecular weight of 1058.32 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135157062
• Molecular Formula: C53H75N11O10S
• Molecular Weight: 1058.32 g/mol
• Exact Mass: 1057.54
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCOCCOCCOCCOCC(=O)NC(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)c3ccc(-c5scnc5C)cc3)C(C)(C)C)n4C(C)C)n2)CC1
• InChI: InChI=1S/C53H75N11O10S/c1-34(2)64-42-28-45(59-44-13-16-54-52(60-44)62-17-14-40(69-8)15-18-62)55-29-41(42)58-46(64)31-73-25-23-71-21-19-70-20-22-72-24-26-74-32-47(66)61-49(53(5,6)7)51(68)63-30-39(65)27-43(63)50(67)57-35(3)37-9-11-38(12-10-37)48-36(4)56-33-75-48/h9-13,16,28-29,33-35,39-40,43,49,65H,14-15,17-27,30-32H2,1-8H3,(H,57,67)(H,61,66)(H,54,55,59,60)/t35?,39-,43+,49?/m1/s1
• InChIKey: KLWWCQUVVXBDRD-ORMDVXLYSA-N
• XLogP: 5.55
• TPSA: 238.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.32
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135157062) is (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCOCCOCCOCCOCC(=O)NC(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)c3ccc(-c5scnc5C)cc3)C(C)(C)C)n4C(C)C)n2)CC1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KLWWCQUVVXBDRD-ORMDVXLYSA-N. The full InChI is InChI=1S/C53H75N11O10S/c1-34(2)64-42-28-45(59-44-13-16-54-52(60-44)62-17-14-40(69-8)15-18-62)55-29-41(42)58-46(64)31-73-25-23-71-21-19-70-20-22-72-24-26-74-32-47(66)61-49(53(5,6)7)51(68)63-30-39(65)27-43(63)50(67)57-35(3)37-9-11-38(12-10-37)48-36(4)56-33-75-48/h9-13,16,28-29,33-35,39-40,43,49,65H,14-15,17-27,30-32H2,1-8H3,(H,57,67)(H,61,66)(H,54,55,59,60)/t35?,39-,43+,49?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1058.32 g/mol, XLogP of 5.55, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135157062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).