5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C57H70F3N12O7S2+ — CID 162223109

IUPAC5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESC=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OCC1C=[N+](CCOCCOCCOCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)C[C@H]32)N=N1
InChIInChI=1S/C57H69F3N12O7S2/c1-3-52(73)66-47-10-8-38(26-50(47)79-34-41-33-71(69-68-41)19-21-77-23-25-78-24-22-76-20-15-62-53(74)7-5-4-6-51-45-29-54(75)67-48(45)35-80-51)12-18-72-42(31-61)27-44-37(2)39(9-11-49(44)72)32-70-16-13-40(14-17-70)65-55-46-28-43(30-57(58,59)60)81-56(46)64-36-63-55/h3,8-11,26-28,33,36,40-41,45,48,51H,1,4-7,12-25,29-30,32,34-35H2,2H3,(H3-,62,63,64,65,66,67,73,74,75)/p+1/t41?,45-,48-,51-/m1/s1
InChIKeyXCONKFWKNMMNNZ-VIEZPETPSA-O
MW1156.39 g/mol
LogP7.93
Rot. Bonds30

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 162223109) has the molecular formula C57H70F3N12O7S2+ and a molecular weight of 1156.39 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
PubChem CID162223109
Molecular FormulaC57H70F3N12O7S2+
Molecular Weight1156.39 g/mol
Exact Mass1155.49
IUPAC Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESC=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OCC1C=[N+](CCOCCOCCOCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)C[C@H]32)N=N1
InChIInChI=1S/C57H69F3N12O7S2/c1-3-52(73)66-47-10-8-38(26-50(47)79-34-41-33-71(69-68-41)19-21-77-23-25-78-24-22-76-20-15-62-53(74)7-5-4-6-51-45-29-54(75)67-48(45)35-80-51)12-18-72-42(31-61)27-44-37(2)39(9-11-49(44)72)32-70-16-13-40(14-17-70)65-55-46-28-43(30-57(58,59)60)81-56(46)64-36-63-55/h3,8-11,26-28,33,36,40-41,45,48,51H,1,4-7,12-25,29-30,32,34-35H2,2H3,(H3-,62,63,64,65,66,67,73,74,75)/p+1/t41?,45-,48-,51-/m1/s1
InChIKeyXCONKFWKNMMNNZ-VIEZPETPSA-O
XLogP7.93
TPSA221.72 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.39
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide with MolForge

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Related Compounds

N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-prop-2-ynoxyphenyl]prop-2-enamide
CID 130440516
N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-[(2R,4S)-4-(methylcarbamoylamino)thiolan-2-yl]pentanamide
CID 130440703
N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 130440719
N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;methylsulfanylmethane
CID 145371255
N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 145371256
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 156244104
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 160629705
tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[(3R)-1-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide
CID 161606180
N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-ethoxyphenyl]prop-2-enamide
CID 170063591
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 170063613

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 162223109) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1OCC1C=[N+](CCOCCOCCOCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)C[C@H]32)N=N1.
What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is XCONKFWKNMMNNZ-VIEZPETPSA-O. The full InChI is InChI=1S/C57H69F3N12O7S2/c1-3-52(73)66-47-10-8-38(26-50(47)79-34-41-33-71(69-68-41)19-21-77-23-25-78-24-22-76-20-15-62-53(74)7-5-4-6-51-45-29-54(75)67-48(45)35-80-51)12-18-72-42(31-61)27-44-37(2)39(9-11-49(44)72)32-70-16-13-40(14-17-70)65-55-46-28-43(30-57(58,59)60)81-56(46)64-36-63-55/h3,8-11,26-28,33,36,40-41,45,48,51H,1,4-7,12-25,29-30,32,34-35H2,2H3,(H3-,62,63,64,65,66,67,73,74,75)/p+1/t41?,45-,48-,51-/m1/s1.
What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1156.39 g/mol, XLogP of 7.93, 30 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]-N-[2-[2-[2-[2-[4-[[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-(prop-2-enoylamino)phenoxy]methyl]-4H-triazol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 162223109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).