(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H57F3N8O8S2 — CID 134582496

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)N1Cc2ccc(O[C@@H]3C[C@@H](C(=O)NCc4ccc(-c5scnc5C(F)(F)F)cc4)N(C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)C3)cc2C1=O
InChIInChI=1S/C57H57F3N8O8S2/c1-31(2)47(55(74)65-27-39(69)19-44(65)51(70)62-22-33-9-13-35(14-10-33)46-24-61-29-77-46)68-26-38-17-18-40(20-43(38)54(68)73)76-41-21-45(52(71)63-23-34-11-15-36(16-12-34)49-50(57(58,59)60)64-30-78-49)66(28-41)56(75)48(32(3)4)67-25-37-7-5-6-8-42(37)53(67)72/h5-18,20,24,29-32,39,41,44-45,47-48,69H,19,21-23,25-28H2,1-4H3,(H,62,70)(H,63,71)/t39-,41-,44+,45+,47+,48+/m1/s1
InChIKeyCCAZTPXHBPJTTE-CNLWPYLISA-N
MW1103.26 g/mol
LogP7.56
Rot. Bonds16

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134582496) has the molecular formula C57H57F3N8O8S2 and a molecular weight of 1103.26 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134582496
Molecular FormulaC57H57F3N8O8S2
Molecular Weight1103.26 g/mol
Exact Mass1102.37
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)N1Cc2ccc(O[C@@H]3C[C@@H](C(=O)NCc4ccc(-c5scnc5C(F)(F)F)cc4)N(C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)C3)cc2C1=O
InChIInChI=1S/C57H57F3N8O8S2/c1-31(2)47(55(74)65-27-39(69)19-44(65)51(70)62-22-33-9-13-35(14-10-33)46-24-61-29-77-46)68-26-38-17-18-40(20-43(38)54(68)73)76-41-21-45(52(71)63-23-34-11-15-36(16-12-34)49-50(57(58,59)60)64-30-78-49)66(28-41)56(75)48(32(3)4)67-25-37-7-5-6-8-42(37)53(67)72/h5-18,20,24,29-32,39,41,44-45,47-48,69H,19,21-23,25-28H2,1-4H3,(H,62,70)(H,63,71)/t39-,41-,44+,45+,47+,48+/m1/s1
InChIKeyCCAZTPXHBPJTTE-CNLWPYLISA-N
XLogP7.56
TPSA194.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.26
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(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)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134582496) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)N1Cc2ccc(O[C@@H]3C[C@@H](C(=O)NCc4ccc(-c5scnc5C(F)(F)F)cc4)N(C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)C3)cc2C1=O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CCAZTPXHBPJTTE-CNLWPYLISA-N. The full InChI is InChI=1S/C57H57F3N8O8S2/c1-31(2)47(55(74)65-27-39(69)19-44(65)51(70)62-22-33-9-13-35(14-10-33)46-24-61-29-77-46)68-26-38-17-18-40(20-43(38)54(68)73)76-41-21-45(52(71)63-23-34-11-15-36(16-12-34)49-50(57(58,59)60)64-30-78-49)66(28-41)56(75)48(32(3)4)67-25-37-7-5-6-8-42(37)53(67)72/h5-18,20,24,29-32,39,41,44-45,47-48,69H,19,21-23,25-28H2,1-4H3,(H,62,70)(H,63,71)/t39-,41-,44+,45+,47+,48+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1103.26 g/mol, XLogP of 7.56, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134582496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).