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

C86H90F4N12O12S3 — CID 167689881

IUPAC(2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-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)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F
InChIInChI=1S/C29H29F3N4O4S.C29H31FN4O4S.C28H30N4O4S/c1-16(2)23(36-13-19-5-3-4-6-21(19)27(36)39)28(40)35-14-20(37)11-22(35)26(38)33-12-17-7-9-18(10-8-17)24-25(29(30,31)32)34-15-41-24;1-16(2)25(34-13-19-6-4-5-7-21(19)28(34)37)29(38)33-14-20(35)11-24(33)27(36)31-12-18-8-9-22(23(30)10-18)26-17(3)32-15-39-26;1-17(2)25(32-14-20-5-3-4-6-22(20)27(32)35)28(36)31-15-21(33)11-23(31)26(34)30-12-18-7-9-19(10-8-18)24-13-29-16-37-24/h3-10,15-16,20,22-23,37H,11-14H2,1-2H3,(H,33,38);4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36);3-10,13,16-17,21,23,25,33H,11-12,14-15H2,1-2H3,(H,30,34)/t20-,22+,23+;20-,24+,25+;21-,23+,25+/m111/s1
InChIKeyWTRCXIMSEIBRNB-LVEALPGFSA-N
MW1655.93 g/mol
LogP10.67
Rot. Bonds21

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

(2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167689881) has the molecular formula C86H90F4N12O12S3 and a molecular weight of 1655.93 g/mol. Its IUPAC name is (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID167689881
Molecular FormulaC86H90F4N12O12S3
Molecular Weight1655.93 g/mol
Exact Mass1654.59
IUPAC Name(2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-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)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F
InChIInChI=1S/C29H29F3N4O4S.C29H31FN4O4S.C28H30N4O4S/c1-16(2)23(36-13-19-5-3-4-6-21(19)27(36)39)28(40)35-14-20(37)11-22(35)26(38)33-12-17-7-9-18(10-8-17)24-25(29(30,31)32)34-15-41-24;1-16(2)25(34-13-19-6-4-5-7-21(19)28(34)37)29(38)33-14-20(35)11-24(33)27(36)31-12-18-8-9-22(23(30)10-18)26-17(3)32-15-39-26;1-17(2)25(32-14-20-5-3-4-6-22(20)27(32)35)28(36)31-15-21(33)11-23(31)26(34)30-12-18-7-9-19(10-8-18)24-13-29-16-37-24/h3-10,15-16,20,22-23,37H,11-14H2,1-2H3,(H,33,38);4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36);3-10,13,16-17,21,23,25,33H,11-12,14-15H2,1-2H3,(H,30,34)/t20-,22+,23+;20-,24+,25+;21-,23+,25+/m111/s1
InChIKeyWTRCXIMSEIBRNB-LVEALPGFSA-N
XLogP10.67
TPSA308.52 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001655.93
LogP ≤ 510.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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

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Related Compounds

US10730870, Example 9
CID 122528957
US10730870, Example 33
CID 122529017
US10730870, Example 8
CID 122529080
US10730870, Example 94
CID 122529196
US10730870, Example 16
CID 122529250
US10730870, Example 102
CID 122528926
US10730870, Example 10
CID 122529128
US10730870, Example 93
CID 122529153
US10730870, Example 82
CID 122529189
(2S,4R)-4-hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2-yl)butanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CID 71667162
US10730870, Example 65
CID 89702097
US10730870, Example 30
CID 122528935

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 167689881) is (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-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)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1F.
What is the InChIKey of (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WTRCXIMSEIBRNB-LVEALPGFSA-N. The full InChI is InChI=1S/C29H29F3N4O4S.C29H31FN4O4S.C28H30N4O4S/c1-16(2)23(36-13-19-5-3-4-6-21(19)27(36)39)28(40)35-14-20(37)11-22(35)26(38)33-12-17-7-9-18(10-8-17)24-25(29(30,31)32)34-15-41-24;1-16(2)25(34-13-19-6-4-5-7-21(19)28(34)37)29(38)33-14-20(35)11-24(33)27(36)31-12-18-8-9-22(23(30)10-18)26-17(3)32-15-39-26;1-17(2)25(32-14-20-5-3-4-6-22(20)27(32)35)28(36)31-15-21(33)11-23(31)26(34)30-12-18-7-9-19(10-8-18)24-13-29-16-37-24/h3-10,15-16,20,22-23,37H,11-14H2,1-2H3,(H,33,38);4-10,15-16,20,24-25,35H,11-14H2,1-3H3,(H,31,36);3-10,13,16-17,21,23,25,33H,11-12,14-15H2,1-2H3,(H,30,34)/t20-,22+,23+;20-,24+,25+;21-,23+,25+/m111/s1.
What are the key properties of (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1655.93 g/mol, XLogP of 10.67, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(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-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167689881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).