[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate

C28H37NO3 — CID 10048617

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate
SMILESCC[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C28H37NO3/c1-6-28(5,29-25(30)21-13-9-7-10-14-21)26(31)32-24-19-20(2)17-18-23(24)27(3,4)22-15-11-8-12-16-22/h7-16,20,23-24H,6,17-19H2,1-5H3,(H,29,30)/t20-,23-,24-,28+/m1/s1
InChIKeyIVTYSFXTFRTHHR-KAQCKRSGSA-N
MW435.61 g/mol
LogP5.91
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate (PubChem CID 10048617) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate
PubChem CID10048617
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate
SMILESCC[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C28H37NO3/c1-6-28(5,29-25(30)21-13-9-7-10-14-21)26(31)32-24-19-20(2)17-18-23(24)27(3,4)22-15-11-8-12-16-22/h7-16,20,23-24H,6,17-19H2,1-5H3,(H,29,30)/t20-,23-,24-,28+/m1/s1
InChIKeyIVTYSFXTFRTHHR-KAQCKRSGSA-N
XLogP5.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate (CID 10048617) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate is CC[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate?
The InChIKey is IVTYSFXTFRTHHR-KAQCKRSGSA-N. The full InChI is InChI=1S/C28H37NO3/c1-6-28(5,29-25(30)21-13-9-7-10-14-21)26(31)32-24-19-20(2)17-18-23(24)27(3,4)22-15-11-8-12-16-22/h7-16,20,23-24H,6,17-19H2,1-5H3,(H,29,30)/t20-,23-,24-,28+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate has a molecular weight of 435.61 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate is sourced from PubChem (CID 10048617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).