(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C59H61FN8O8S2 — CID 139475075

IUPAC(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=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(-c6scnc6C)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccc(F)cc6C5=O)C4)cc3C2=O)cc1
InChIInChI=1S/C59H61FN8O8S2/c1-7-47-53(78-31-64-47)38-14-10-36(11-15-38)24-61-54(70)48-21-42(69)28-65(48)58(74)50(32(2)3)68-27-40-17-19-43(22-46(40)57(68)73)76-44-23-49(55(71)62-25-35-8-12-37(13-9-35)52-34(6)63-30-77-52)66(29-44)59(75)51(33(4)5)67-26-39-16-18-41(60)20-45(39)56(67)72/h7-20,22,30-33,42,44,48-51,69H,1,21,23-29H2,2-6H3,(H,61,70)(H,62,71)/t42-,44-,48+,49+,50+,51+/m1/s1
InChIKeyQFKLUSUFWUKZPG-VOIZORIMSA-N
MW1093.32 g/mol
LogP7.63
Rot. Bonds17

About (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 139475075) has the molecular formula C59H61FN8O8S2 and a molecular weight of 1093.32 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID139475075
Molecular FormulaC59H61FN8O8S2
Molecular Weight1093.32 g/mol
Exact Mass1092.40
IUPAC Name(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=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(-c6scnc6C)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccc(F)cc6C5=O)C4)cc3C2=O)cc1
InChIInChI=1S/C59H61FN8O8S2/c1-7-47-53(78-31-64-47)38-14-10-36(11-15-38)24-61-54(70)48-21-42(69)28-65(48)58(74)50(32(2)3)68-27-40-17-19-43(22-46(40)57(68)73)76-44-23-49(55(71)62-25-35-8-12-37(13-9-35)52-34(6)63-30-77-52)66(29-44)59(75)51(33(4)5)67-26-39-16-18-41(60)20-45(39)56(67)72/h7-20,22,30-33,42,44,48-51,69H,1,21,23-29H2,2-6H3,(H,61,70)(H,62,71)/t42-,44-,48+,49+,50+,51+/m1/s1
InChIKeyQFKLUSUFWUKZPG-VOIZORIMSA-N
XLogP7.63
TPSA194.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.32
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 139475075) is (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is C=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(-c6scnc6C)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccc(F)cc6C5=O)C4)cc3C2=O)cc1.
What is the InChIKey of (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QFKLUSUFWUKZPG-VOIZORIMSA-N. The full InChI is InChI=1S/C59H61FN8O8S2/c1-7-47-53(78-31-64-47)38-14-10-36(11-15-38)24-61-54(70)48-21-42(69)28-65(48)58(74)50(32(2)3)68-27-40-17-19-43(22-46(40)57(68)73)76-44-23-49(55(71)62-25-35-8-12-37(13-9-35)52-34(6)63-30-77-52)66(29-44)59(75)51(33(4)5)67-26-39-16-18-41(60)20-45(39)56(67)72/h7-20,22,30-33,42,44,48-51,69H,1,21,23-29H2,2-6H3,(H,61,70)(H,62,71)/t42-,44-,48+,49+,50+,51+/m1/s1.
What are the key properties of (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1093.32 g/mol, XLogP of 7.63, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[4-(4-ethenyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 139475075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).