2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C30H32FN3O4S — CID 157136615

IUPAC2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(F)c1
InChIInChI=1S/C30H32FN3O4S/c1-17(2)27(34-14-21-6-4-5-7-23(21)29(34)37)30(38)33-15-22(35)13-25(33)26(36)11-10-19-8-9-20(12-24(19)31)28-18(3)32-16-39-28/h4-9,12,16-17,22,25,27,35H,10-11,13-15H2,1-3H3/t22-,25+,27+/m1/s1
InChIKeyOFCLHPQZHGJFJX-PWMMPXSUSA-N
MW549.67 g/mol
LogP4.40
Rot. Bonds8

About 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 157136615) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
PubChem CID157136615
Molecular FormulaC30H32FN3O4S
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC Name2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(F)c1
InChIInChI=1S/C30H32FN3O4S/c1-17(2)27(34-14-21-6-4-5-7-23(21)29(34)37)30(38)33-15-22(35)13-25(33)26(36)11-10-19-8-9-20(12-24(19)31)28-18(3)32-16-39-28/h4-9,12,16-17,22,25,27,35H,10-11,13-15H2,1-3H3/t22-,25+,27+/m1/s1
InChIKeyOFCLHPQZHGJFJX-PWMMPXSUSA-N
XLogP4.40
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

(2s,4r)-1-(3-Amino-2-Methylbenzoyl)-4-Hydroxy-N-(4-(4-Methylthiazol-5-Yl)benzyl)pyrrolidine-2-Carboxamide
CID 66545747
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 157136615) is 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is OFCLHPQZHGJFJX-PWMMPXSUSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-17(2)27(34-14-21-6-4-5-7-23(21)29(34)37)30(38)33-15-22(35)13-25(33)26(36)11-10-19-8-9-20(12-24(19)31)28-18(3)32-16-39-28/h4-9,12,16-17,22,25,27,35H,10-11,13-15H2,1-3H3/t22-,25+,27+/m1/s1.
What are the key properties of 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 549.67 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2S,4R)-2-[3-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 157136615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).