(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C61H76N12O7S — CID 166139466

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNc3ccc4c(-c5ccccc5CNc5nc(O[C@@H]6CCCNC6)nc6c(C(C)C)cnn56)nccc4c3)c2)cs1)C1CCCCC1
InChIInChI=1S/C61H76N12O7S/c1-39(2)50-37-67-73-56(50)70-61(80-47-18-11-24-63-36-47)71-60(73)66-35-44-15-8-9-19-48(44)54-49-22-21-45(33-42(49)23-25-65-54)64-26-28-77-29-30-78-31-32-79-46-17-10-16-43(34-46)55(74)51-38-81-58(68-51)52-20-12-27-72(52)59(76)53(41-13-6-5-7-14-41)69-57(75)40(3)62-4/h8-10,15-17,19,21-23,25,33-34,37-41,47,52-53,62-64H,5-7,11-14,18,20,24,26-32,35-36H2,1-4H3,(H,69,75)(H,66,70,71)/t40-,47+,52-,53-/m0/s1
InChIKeyRINTYCPHPVXNJI-ZMJIJASJSA-N
MW1121.42 g/mol
LogP8.75
Rot. Bonds26

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 166139466) has the molecular formula C61H76N12O7S and a molecular weight of 1121.42 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID166139466
Molecular FormulaC61H76N12O7S
Molecular Weight1121.42 g/mol
Exact Mass1120.57
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNc3ccc4c(-c5ccccc5CNc5nc(O[C@@H]6CCCNC6)nc6c(C(C)C)cnn56)nccc4c3)c2)cs1)C1CCCCC1
InChIInChI=1S/C61H76N12O7S/c1-39(2)50-37-67-73-56(50)70-61(80-47-18-11-24-63-36-47)71-60(73)66-35-44-15-8-9-19-48(44)54-49-22-21-45(33-42(49)23-25-65-54)64-26-28-77-29-30-78-31-32-79-46-17-10-16-43(34-46)55(74)51-38-81-58(68-51)52-20-12-27-72(52)59(76)53(41-13-6-5-7-14-41)69-57(75)40(3)62-4/h8-10,15-17,19,21-23,25,33-34,37-41,47,52-53,62-64H,5-7,11-14,18,20,24,26-32,35-36H2,1-4H3,(H,69,75)(H,66,70,71)/t40-,47+,52-,53-/m0/s1
InChIKeyRINTYCPHPVXNJI-ZMJIJASJSA-N
XLogP8.75
TPSA220.38 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.42
LogP ≤ 58.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 166139466) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNc3ccc4c(-c5ccccc5CNc5nc(O[C@@H]6CCCNC6)nc6c(C(C)C)cnn56)nccc4c3)c2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is RINTYCPHPVXNJI-ZMJIJASJSA-N. The full InChI is InChI=1S/C61H76N12O7S/c1-39(2)50-37-67-73-56(50)70-61(80-47-18-11-24-63-36-47)71-60(73)66-35-44-15-8-9-19-48(44)54-49-22-21-45(33-42(49)23-25-65-54)64-26-28-77-29-30-78-31-32-79-46-17-10-16-43(34-46)55(74)51-38-81-58(68-51)52-20-12-27-72(52)59(76)53(41-13-6-5-7-14-41)69-57(75)40(3)62-4/h8-10,15-17,19,21-23,25,33-34,37-41,47,52-53,62-64H,5-7,11-14,18,20,24,26-32,35-36H2,1-4H3,(H,69,75)(H,66,70,71)/t40-,47+,52-,53-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 1121.42 g/mol, XLogP of 8.75, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 166139466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).