(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H58N10O6S — CID 156905998

IUPAC(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCCCOc2ccc(-c3nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n3)cc2)c1
InChIInChI=1S/C53H58N10O6S/c1-31(2)48(62-28-38-11-7-8-12-41(38)52(62)66)53(67)61-29-39(64)24-44(61)51(65)56-26-37-14-13-36(49-33(5)57-30-70-49)23-45(37)69-22-10-9-21-68-40-17-15-35(16-18-40)50-54-20-19-46(60-50)59-47-25-43-42(27-55-47)58-34(6)63(43)32(3)4/h7-8,11-20,23,25,27,30-32,39,44,48,64H,9-10,21-22,24,26,28-29H2,1-6H3,(H,56,65)(H,54,55,59,60)/t39-,44+,48?/m1/s1
InChIKeyDSQYSGWYIRWXON-QVDQEIEQSA-N
MW963.18 g/mol
LogP8.45
Rot. Bonds18

About (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156905998) has the molecular formula C53H58N10O6S and a molecular weight of 963.18 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID156905998
Molecular FormulaC53H58N10O6S
Molecular Weight963.18 g/mol
Exact Mass962.43
IUPAC Name(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCCCOc2ccc(-c3nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n3)cc2)c1
InChIInChI=1S/C53H58N10O6S/c1-31(2)48(62-28-38-11-7-8-12-41(38)52(62)66)53(67)61-29-39(64)24-44(61)51(65)56-26-37-14-13-36(49-33(5)57-30-70-49)23-45(37)69-22-10-9-21-68-40-17-15-35(16-18-40)50-54-20-19-46(60-50)59-47-25-43-42(27-55-47)58-34(6)63(43)32(3)4/h7-8,11-20,23,25,27,30-32,39,44,48,64H,9-10,21-22,24,26,28-29H2,1-6H3,(H,56,65)(H,54,55,59,60)/t39-,44+,48?/m1/s1
InChIKeyDSQYSGWYIRWXON-QVDQEIEQSA-N
XLogP8.45
TPSA189.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.18
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156905998) is (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-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)C(C(C)C)N2Cc3ccccc3C2=O)c(OCCCCOc2ccc(-c3nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n3)cc2)c1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DSQYSGWYIRWXON-QVDQEIEQSA-N. The full InChI is InChI=1S/C53H58N10O6S/c1-31(2)48(62-28-38-11-7-8-12-41(38)52(62)66)53(67)61-29-39(64)24-44(61)51(65)56-26-37-14-13-36(49-33(5)57-30-70-49)23-45(37)69-22-10-9-21-68-40-17-15-35(16-18-40)50-54-20-19-46(60-50)59-47-25-43-42(27-55-47)58-34(6)63(43)32(3)4/h7-8,11-20,23,25,27,30-32,39,44,48,64H,9-10,21-22,24,26,28-29H2,1-6H3,(H,56,65)(H,54,55,59,60)/t39-,44+,48?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 963.18 g/mol, XLogP of 8.45, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[4-[4-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]phenoxy]butoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156905998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).