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

C26H33NO3 — CID 134870552

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate
SMILESCC(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C26H33NO3/c1-18-15-16-22(26(3,4)21-13-9-6-10-14-21)23(17-18)30-25(29)19(2)27-24(28)20-11-7-5-8-12-20/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,27,28)/t18-,19?,22-,23-/m1/s1
InChIKeyHNADSIJSNWFTMH-HOHJNYDKSA-N
MW407.55 g/mol
LogP5.13
Rot. Bonds6

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate (PubChem CID 134870552) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate
PubChem CID134870552
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate
SMILESCC(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C26H33NO3/c1-18-15-16-22(26(3,4)21-13-9-6-10-14-21)23(17-18)30-25(29)19(2)27-24(28)20-11-7-5-8-12-20/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,27,28)/t18-,19?,22-,23-/m1/s1
InChIKeyHNADSIJSNWFTMH-HOHJNYDKSA-N
XLogP5.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.13
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] 2-benzamidopropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate (CID 134870552) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate is CC(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] 2-benzamidopropanoate?
The InChIKey is HNADSIJSNWFTMH-HOHJNYDKSA-N. The full InChI is InChI=1S/C26H33NO3/c1-18-15-16-22(26(3,4)21-13-9-6-10-14-21)23(17-18)30-25(29)19(2)27-24(28)20-11-7-5-8-12-20/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,27,28)/t18-,19?,22-,23-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-benzamidopropanoate has a molecular weight of 407.55 g/mol, XLogP of 5.13, 6 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] 2-benzamidopropanoate is sourced from PubChem (CID 134870552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).