[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C28H37NO5 — CID 147093096

IUPAC[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](c2ccc(C)cc2C)C2CCCCC2)c1O
InChIInChI=1S/C28H37NO5/c1-17-11-12-22(18(2)15-17)25(21-9-7-6-8-10-21)20(4)34-28(32)19(3)16-23(30)26-27(31)24(33-5)13-14-29-26/h11-15,19-21,25,31H,6-10,16H2,1-5H3/t19-,20+,25-/m1/s1
InChIKeyBJEWNYCENRPPFK-OHUGHZGNSA-N
MW467.61 g/mol
LogP5.92
Rot. Bonds9

About [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 147093096) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID147093096
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](c2ccc(C)cc2C)C2CCCCC2)c1O
InChIInChI=1S/C28H37NO5/c1-17-11-12-22(18(2)15-17)25(21-9-7-6-8-10-21)20(4)34-28(32)19(3)16-23(30)26-27(31)24(33-5)13-14-29-26/h11-15,19-21,25,31H,6-10,16H2,1-5H3/t19-,20+,25-/m1/s1
InChIKeyBJEWNYCENRPPFK-OHUGHZGNSA-N
XLogP5.92
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157110644
[(1R,2S)-1-(2-chloro-4-methylphenoxy)-1-cyclopentylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 148746943
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158587666
[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158320487
[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158470473
1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158898811
[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699667
[(1R,2S)-1-cyclopentyl-1-(2,4-dimethylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
CID 135195260
[(2S,3S)-3-(3,4-difluorophenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162253224
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 147093096) is [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](c2ccc(C)cc2C)C2CCCCC2)c1O.
What is the InChIKey of [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is BJEWNYCENRPPFK-OHUGHZGNSA-N. The full InChI is InChI=1S/C28H37NO5/c1-17-11-12-22(18(2)15-17)25(21-9-7-6-8-10-21)20(4)34-28(32)19(3)16-23(30)26-27(31)24(33-5)13-14-29-26/h11-15,19-21,25,31H,6-10,16H2,1-5H3/t19-,20+,25-/m1/s1.
What are the key properties of [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 467.61 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-cyclohexyl-1-(2,4-dimethylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 147093096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).