(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

C32H42N2O3 — CID 167621905

IUPAC(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCCCC2)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C32H42N2O3/c1-22(2)31(33-19-26-10-6-7-11-27(26)20-33)32(37)34-21-28(35)18-29(34)30(36)17-14-23-12-15-25(16-13-23)24-8-4-3-5-9-24/h6-7,10-13,15-16,22,24,28-29,31,35H,3-5,8-9,14,17-21H2,1-2H3/t28-,29+,31+/m1/s1
InChIKeyVLLDVHKFMHGWGI-HZFRXHCASA-N
MW502.70 g/mol
LogP5.24
Rot. Bonds8

About (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (PubChem CID 167621905) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
PubChem CID167621905
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCCCC2)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C32H42N2O3/c1-22(2)31(33-19-26-10-6-7-11-27(26)20-33)32(37)34-21-28(35)18-29(34)30(36)17-14-23-12-15-25(16-13-23)24-8-4-3-5-9-24/h6-7,10-13,15-16,22,24,28-29,31,35H,3-5,8-9,14,17-21H2,1-2H3/t28-,29+,31+/m1/s1
InChIKeyVLLDVHKFMHGWGI-HZFRXHCASA-N
XLogP5.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 157099792
(2S,4R)-N-[(4-cyclopentylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529052
(2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168901435
(2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione
CID 160717308
(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 170191378
2-[(2S)-1-[(2S,4R)-2-[3-(4-bromophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-fluoro-2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 157097299
2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclobutylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanethioyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(oxan-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S,4R)-4-hydroxy-1-(3-phenoxyphenyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;(2S,4R)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-sulfanylpyrrolidine-2-carboxamide
CID 161340338
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 122529185
5-butyl-2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 157252048
2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxy-3H-isoindol-1-one
CID 157449997
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158052429
5-(4-cyclohexylphenyl)-3-methylpentanoic acid
CID 63536343

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (CID 167621905) is (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCCCC2)cc1)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The InChIKey is VLLDVHKFMHGWGI-HZFRXHCASA-N. The full InChI is InChI=1S/C32H42N2O3/c1-22(2)31(33-19-26-10-6-7-11-27(26)20-33)32(37)34-21-28(35)18-29(34)30(36)17-14-23-12-15-25(16-13-23)24-8-4-3-5-9-24/h6-7,10-13,15-16,22,24,28-29,31,35H,3-5,8-9,14,17-21H2,1-2H3/t28-,29+,31+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one has a molecular weight of 502.70 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 167621905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).