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

C30H30F3N3O4S — CID 157307690

IUPAC2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C30H30F3N3O4S/c1-17(2)25(36-14-20-5-3-4-6-22(20)28(36)39)29(40)35-15-21(37)13-23(35)24(38)12-9-18-7-10-19(11-8-18)26-27(30(31,32)33)34-16-41-26/h3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3/t21-,23+,25+/m1/s1
InChIKeyNCZQLAGPWYQMGK-VTZPFEBOSA-N
MW585.65 g/mol
LogP4.97
Rot. Bonds8

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

2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 157307690) has the molecular formula C30H30F3N3O4S and a molecular weight of 585.65 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
PubChem CID157307690
Molecular FormulaC30H30F3N3O4S
Molecular Weight585.65 g/mol
Exact Mass585.19
IUPAC Name2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C30H30F3N3O4S/c1-17(2)25(36-14-20-5-3-4-6-22(20)28(36)39)29(40)35-15-21(37)13-23(35)24(38)12-9-18-7-10-19(11-8-18)26-27(30(31,32)33)34-16-41-26/h3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3/t21-,23+,25+/m1/s1
InChIKeyNCZQLAGPWYQMGK-VTZPFEBOSA-N
XLogP4.97
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one 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 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 157307690) is 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C(F)(F)F)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is NCZQLAGPWYQMGK-VTZPFEBOSA-N. The full InChI is InChI=1S/C30H30F3N3O4S/c1-17(2)25(36-14-20-5-3-4-6-22(20)28(36)39)29(40)35-15-21(37)13-23(35)24(38)12-9-18-7-10-19(11-8-18)26-27(30(31,32)33)34-16-41-26/h3-8,10-11,16-17,21,23,25,37H,9,12-15H2,1-2H3/t21-,23+,25+/m1/s1.
What are the key properties of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 585.65 g/mol, XLogP of 4.97, 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)-4-hydroxy-2-[3-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 157307690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).