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

C59H79N13O8S — CID 156906016

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCN3CCN(c5ccc(OCCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)CC3)n4C(C)C)n2)CC1
InChIInChI=1S/C59H79N13O8S/c1-39(2)72-48-32-51(65-50-17-20-60-58(66-50)70-21-18-45(77-7)19-22-70)61-34-47(48)64-52(72)36-79-30-27-68-23-25-69(26-24-68)43-13-15-46(16-14-43)80-29-8-28-78-37-53(74)67-55(59(4,5)6)57(76)71-35-44(73)31-49(71)56(75)62-33-41-9-11-42(12-10-41)54-40(3)63-38-81-54/h9-17,20,32,34,38-39,44-45,49,55,73H,8,18-19,21-31,33,35-37H2,1-7H3,(H,62,75)(H,67,74)(H,60,61,65,66)/t44-,49+,55-/m1/s1
InChIKeyYCWZFHQTUBBIAS-YJWOLHNASA-N
MW1130.43 g/mol
LogP6.53
Rot. Bonds24

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-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-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156906016) has the molecular formula C59H79N13O8S and a molecular weight of 1130.43 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-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-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID156906016
Molecular FormulaC59H79N13O8S
Molecular Weight1130.43 g/mol
Exact Mass1129.59
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCN3CCN(c5ccc(OCCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)CC3)n4C(C)C)n2)CC1
InChIInChI=1S/C59H79N13O8S/c1-39(2)72-48-32-51(65-50-17-20-60-58(66-50)70-21-18-45(77-7)19-22-70)61-34-47(48)64-52(72)36-79-30-27-68-23-25-69(26-24-68)43-13-15-46(16-14-43)80-29-8-28-78-37-53(74)67-55(59(4,5)6)57(76)71-35-44(73)31-49(71)56(75)62-33-41-9-11-42(12-10-41)54-40(3)63-38-81-54/h9-17,20,32,34,38-39,44-45,49,55,73H,8,18-19,21-31,33,35-37H2,1-7H3,(H,62,75)(H,67,74)(H,60,61,65,66)/t44-,49+,55-/m1/s1
InChIKeyYCWZFHQTUBBIAS-YJWOLHNASA-N
XLogP6.53
TPSA226.79 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.43
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[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-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-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-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156906016) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-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-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-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-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCN3CCN(c5ccc(OCCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)CC3)n4C(C)C)n2)CC1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YCWZFHQTUBBIAS-YJWOLHNASA-N. The full InChI is InChI=1S/C59H79N13O8S/c1-39(2)72-48-32-51(65-50-17-20-60-58(66-50)70-21-18-45(77-7)19-22-70)61-34-47(48)64-52(72)36-79-30-27-68-23-25-69(26-24-68)43-13-15-46(16-14-43)80-29-8-28-78-37-53(74)67-55(59(4,5)6)57(76)71-35-44(73)31-49(71)56(75)62-33-41-9-11-42(12-10-41)54-40(3)63-38-81-54/h9-17,20,32,34,38-39,44-45,49,55,73H,8,18-19,21-31,33,35-37H2,1-7H3,(H,62,75)(H,67,74)(H,60,61,65,66)/t44-,49+,55-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-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-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1130.43 g/mol, XLogP of 6.53, 24 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-[(2S)-2-[[2-[3-[4-[4-[2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]ethyl]piperazin-1-yl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156906016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).