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

C52H73N11O9S — CID 156906003

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

(2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156906003) has the molecular formula C52H73N11O9S and a molecular weight of 1028.29 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156906003
• Molecular Formula: C52H73N11O9S
• Molecular Weight: 1028.29 g/mol
• Exact Mass: 1027.53
• IUPAC Name: (2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC2CCN(c3nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H73N11O9S/c1-33(2)63-36(5)57-41-29-54-45(28-42(41)63)58-44-13-16-53-51(59-44)61-17-14-40(15-18-61)72-26-25-70-22-21-68-19-20-69-23-24-71-31-46(65)60-48(52(6,7)8)50(67)62-30-39(64)27-43(62)49(66)56-34(3)37-9-11-38(12-10-37)47-35(4)55-32-73-47/h9-13,16,28-29,32-34,39-40,43,48,64H,14-15,17-27,30-31H2,1-8H3,(H,56,66)(H,60,65)(H,53,54,58,59)/t34-,39-,43+,48+/m0/s1
• InChIKey: AWWMGVBMTOLXNV-HEHXCJLKSA-N
• XLogP: 5.71
• TPSA: 229.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.29
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156906003) is (2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOC2CCN(c3nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n3)CC2)C(C)(C)C)cc1.

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

The InChIKey is AWWMGVBMTOLXNV-HEHXCJLKSA-N. The full InChI is InChI=1S/C52H73N11O9S/c1-33(2)63-36(5)57-41-29-54-45(28-42(41)63)58-44-13-16-53-51(59-44)61-17-14-40(15-18-61)72-26-25-70-22-21-68-19-20-69-23-24-71-31-46(65)60-48(52(6,7)8)50(67)62-30-39(64)27-43(62)49(66)56-34(3)37-9-11-38(12-10-37)47-35(4)55-32-73-47/h9-13,16,28-29,32-34,39-40,43,48,64H,14-15,17-27,30-31H2,1-8H3,(H,56,66)(H,60,65)(H,53,54,58,59)/t34-,39-,43+,48+/m0/s1.

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

(2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1028.29 g/mol, XLogP of 5.71, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156906003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).