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

C58H65FN8O9S — CID 135216853

IUPAC(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(N6CCOCC6)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)C4)cc3C2=O)c(F)c1
InChIInChI=1S/C58H65FN8O9S/c1-33(2)50(57(73)64-30-42(68)23-48(64)53(69)61-27-38-13-12-37(22-47(38)59)52-35(5)62-32-77-52)67-29-40-14-17-43(24-46(40)56(67)72)76-44-25-49(54(70)60-26-36-10-15-41(16-11-36)63-18-20-75-21-19-63)65(31-44)58(74)51(34(3)4)66-28-39-8-6-7-9-45(39)55(66)71/h6-17,22,24,32-34,42,44,48-51,68H,18-21,23,25-31H2,1-5H3,(H,60,70)(H,61,69)/t42-,44-,48+,49+,50+,51+/m1/s1
InChIKeyDGRFAQWQWNUWII-VOIZORIMSA-N
MW1069.27 g/mol
LogP5.70
Rot. Bonds16

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

(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135216853) has the molecular formula C58H65FN8O9S and a molecular weight of 1069.27 g/mol. Its IUPAC name is (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide
PubChem CID135216853
Molecular FormulaC58H65FN8O9S
Molecular Weight1069.27 g/mol
Exact Mass1068.46
IUPAC Name(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(N6CCOCC6)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)C4)cc3C2=O)c(F)c1
InChIInChI=1S/C58H65FN8O9S/c1-33(2)50(57(73)64-30-42(68)23-48(64)53(69)61-27-38-13-12-37(22-47(38)59)52-35(5)62-32-77-52)67-29-40-14-17-43(24-46(40)56(67)72)76-44-25-49(54(70)60-26-36-10-15-41(16-11-36)63-18-20-75-21-19-63)65(31-44)58(74)51(34(3)4)66-28-39-8-6-7-9-45(39)55(66)71/h6-17,22,24,32-34,42,44,48-51,68H,18-21,23,25-31H2,1-5H3,(H,60,70)(H,61,69)/t42-,44-,48+,49+,50+,51+/m1/s1
InChIKeyDGRFAQWQWNUWII-VOIZORIMSA-N
XLogP5.70
TPSA194.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.27
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide (CID 135216853) is (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(N6CCOCC6)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)C4)cc3C2=O)c(F)c1.
What is the InChIKey of (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DGRFAQWQWNUWII-VOIZORIMSA-N. The full InChI is InChI=1S/C58H65FN8O9S/c1-33(2)50(57(73)64-30-42(68)23-48(64)53(69)61-27-38-13-12-37(22-47(38)59)52-35(5)62-32-77-52)67-29-40-14-17-43(24-46(40)56(67)72)76-44-25-49(54(70)60-26-36-10-15-41(16-11-36)63-18-20-75-21-19-63)65(31-44)58(74)51(34(3)4)66-28-39-8-6-7-9-45(39)55(66)71/h6-17,22,24,32-34,42,44,48-51,68H,18-21,23,25-31H2,1-5H3,(H,60,70)(H,61,69)/t42-,44-,48+,49+,50+,51+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1069.27 g/mol, XLogP of 5.70, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[(4-morpholin-4-ylphenyl)methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135216853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).