[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate

C30H41NO3 — CID 10412081

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate
SMILESCC(C)C[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C30H41NO3/c1-21(2)20-30(6,31-27(32)23-13-9-7-10-14-23)28(33)34-26-19-22(3)17-18-25(26)29(4,5)24-15-11-8-12-16-24/h7-16,21-22,25-26H,17-20H2,1-6H3,(H,31,32)/t22-,25-,26-,30+/m1/s1
InChIKeyFXROQKCLRJIOML-IQPSUQMJSA-N
MW463.66 g/mol
LogP6.55
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate (PubChem CID 10412081) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate
PubChem CID10412081
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate
SMILESCC(C)C[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C30H41NO3/c1-21(2)20-30(6,31-27(32)23-13-9-7-10-14-23)28(33)34-26-19-22(3)17-18-25(26)29(4,5)24-15-11-8-12-16-24/h7-16,21-22,25-26H,17-20H2,1-6H3,(H,31,32)/t22-,25-,26-,30+/m1/s1
InChIKeyFXROQKCLRJIOML-IQPSUQMJSA-N
XLogP6.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.55
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-2,4-dimethylpentanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate (CID 10412081) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate is CC(C)C[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-2,4-dimethylpentanoate?
The InChIKey is FXROQKCLRJIOML-IQPSUQMJSA-N. The full InChI is InChI=1S/C30H41NO3/c1-21(2)20-30(6,31-27(32)23-13-9-7-10-14-23)28(33)34-26-19-22(3)17-18-25(26)29(4,5)24-15-11-8-12-16-24/h7-16,21-22,25-26H,17-20H2,1-6H3,(H,31,32)/t22-,25-,26-,30+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate has a molecular weight of 463.66 g/mol, XLogP of 6.55, 8 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-2,4-dimethylpentanoate is sourced from PubChem (CID 10412081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).