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

C55H79N13O6S — CID 135175299

IUPAC(2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCCN3CCN(CCCOCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC3)n4C(C)C)n2)CC1
InChIInChI=1S/C55H79N13O6S/c1-37(2)68-45-32-47(61-46-17-20-56-54(62-46)66-24-18-42(72-8)19-25-66)57-33-43(45)60-48(68)34-73-30-10-21-64-26-28-65(29-27-64)22-11-31-74-35-49(69)63-51(55(5,6)7)53(71)67-23-9-12-44(67)52(70)59-38(3)40-13-15-41(16-14-40)50-39(4)58-36-75-50/h13-17,20,32-33,36-38,42,44,51H,9-12,18-19,21-31,34-35H2,1-8H3,(H,59,70)(H,63,69)(H,56,57,61,62)/t38-,44-,51+/m0/s1
InChIKeyKBBULRQGZWODFF-JLQWNMJVSA-N
MW1050.39 g/mol
LogP6.92
Rot. Bonds23

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

(2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135175299) has the molecular formula C55H79N13O6S and a molecular weight of 1050.39 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID135175299
Molecular FormulaC55H79N13O6S
Molecular Weight1050.39 g/mol
Exact Mass1049.60
IUPAC Name(2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCCN3CCN(CCCOCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC3)n4C(C)C)n2)CC1
InChIInChI=1S/C55H79N13O6S/c1-37(2)68-45-32-47(61-46-17-20-56-54(62-46)66-24-18-42(72-8)19-25-66)57-33-43(45)60-48(68)34-73-30-10-21-64-26-28-65(29-27-64)22-11-31-74-35-49(69)63-51(55(5,6)7)53(71)67-23-9-12-44(67)52(70)59-38(3)40-13-15-41(16-14-40)50-39(4)58-36-75-50/h13-17,20,32-33,36-38,42,44,51H,9-12,18-19,21-31,34-35H2,1-8H3,(H,59,70)(H,63,69)(H,56,57,61,62)/t38-,44-,51+/m0/s1
InChIKeyKBBULRQGZWODFF-JLQWNMJVSA-N
XLogP6.92
TPSA197.33 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.39
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135175299) is (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(COCCCN3CCN(CCCOCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC3)n4C(C)C)n2)CC1.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is KBBULRQGZWODFF-JLQWNMJVSA-N. The full InChI is InChI=1S/C55H79N13O6S/c1-37(2)68-45-32-47(61-46-17-20-56-54(62-46)66-24-18-42(72-8)19-25-66)57-33-43(45)60-48(68)34-73-30-10-21-64-26-28-65(29-27-64)22-11-31-74-35-49(69)63-51(55(5,6)7)53(71)67-23-9-12-44(67)52(70)59-38(3)40-13-15-41(16-14-40)50-39(4)58-36-75-50/h13-17,20,32-33,36-38,42,44,51H,9-12,18-19,21-31,34-35H2,1-8H3,(H,59,70)(H,63,69)(H,56,57,61,62)/t38-,44-,51+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1050.39 g/mol, XLogP of 6.92, 23 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-[3-[4-[3-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methoxy]propyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135175299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).