(2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C58H61F3N10O9S2 — CID 177357309

IUPAC(2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCOC2CCC(OCCCC(=O)NC3CCC(C(=O)NCc4cc(-c5cc(-c6cccc(C(F)(F)F)c6)ccc5Oc5ccc(S(=O)(=O)Nc6ncns6)cc5C#N)ccn4)CC3)CC2)[C@H]1c1cccnc1
InChIInChI=1S/C58H61F3N10O9S2/c1-71-53(73)31-49(54(71)40-6-3-22-63-33-40)56(75)65-24-26-79-46-16-14-45(15-17-46)78-25-4-8-52(72)69-43-12-9-36(10-13-43)55(74)66-34-44-28-39(21-23-64-44)48-30-38(37-5-2-7-42(27-37)58(59,60)61)11-19-51(48)80-50-20-18-47(29-41(50)32-62)82(76,77)70-57-67-35-68-81-57/h2-3,5-7,11,18-23,27-30,33,35-36,43,45-46,49,54H,4,8-10,12-17,24-26,31,34H2,1H3,(H,65,75)(H,66,74)(H,69,72)(H,67,68,70)/t36?,43?,45?,46?,49-,54+/m0/s1
InChIKeyYKBOLGFJESQDQK-YYYFYKMYSA-N
MW1163.31 g/mol
LogP8.90
Rot. Bonds22

About (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 177357309) has the molecular formula C58H61F3N10O9S2 and a molecular weight of 1163.31 g/mol. Its IUPAC name is (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID177357309
Molecular FormulaC58H61F3N10O9S2
Molecular Weight1163.31 g/mol
Exact Mass1162.40
IUPAC Name(2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCOC2CCC(OCCCC(=O)NC3CCC(C(=O)NCc4cc(-c5cc(-c6cccc(C(F)(F)F)c6)ccc5Oc5ccc(S(=O)(=O)Nc6ncns6)cc5C#N)ccn4)CC3)CC2)[C@H]1c1cccnc1
InChIInChI=1S/C58H61F3N10O9S2/c1-71-53(73)31-49(54(71)40-6-3-22-63-33-40)56(75)65-24-26-79-46-16-14-45(15-17-46)78-25-4-8-52(72)69-43-12-9-36(10-13-43)55(74)66-34-44-28-39(21-23-64-44)48-30-38(37-5-2-7-42(27-37)58(59,60)61)11-19-51(48)80-50-20-18-47(29-41(50)32-62)82(76,77)70-57-67-35-68-81-57/h2-3,5-7,11,18-23,27-30,33,35-36,43,45-46,49,54H,4,8-10,12-17,24-26,31,34H2,1H3,(H,65,75)(H,66,74)(H,69,72)(H,67,68,70)/t36?,43?,45?,46?,49-,54+/m0/s1
InChIKeyYKBOLGFJESQDQK-YYYFYKMYSA-N
XLogP8.90
TPSA256.82 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.31
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 177357309) is (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CN1C(=O)C[C@H](C(=O)NCCOC2CCC(OCCCC(=O)NC3CCC(C(=O)NCc4cc(-c5cc(-c6cccc(C(F)(F)F)c6)ccc5Oc5ccc(S(=O)(=O)Nc6ncns6)cc5C#N)ccn4)CC3)CC2)[C@H]1c1cccnc1.
What is the InChIKey of (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is YKBOLGFJESQDQK-YYYFYKMYSA-N. The full InChI is InChI=1S/C58H61F3N10O9S2/c1-71-53(73)31-49(54(71)40-6-3-22-63-33-40)56(75)65-24-26-79-46-16-14-45(15-17-46)78-25-4-8-52(72)69-43-12-9-36(10-13-43)55(74)66-34-44-28-39(21-23-64-44)48-30-38(37-5-2-7-42(27-37)58(59,60)61)11-19-51(48)80-50-20-18-47(29-41(50)32-62)82(76,77)70-57-67-35-68-81-57/h2-3,5-7,11,18-23,27-30,33,35-36,43,45-46,49,54H,4,8-10,12-17,24-26,31,34H2,1H3,(H,65,75)(H,66,74)(H,69,72)(H,67,68,70)/t36?,43?,45?,46?,49-,54+/m0/s1.
What are the key properties of (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 1163.31 g/mol, XLogP of 8.90, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-[4-[4-[[4-[[4-[2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 177357309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).