[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate

C32H47NO4Si — CID 90970879

IUPAC[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate
SMILESCC[Si](CC)(CC)O[C@@H](C(=O)OC1C[C@@H](C)CCC1C(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H47NO4Si/c1-7-38(8-2,9-3)37-30(32(35)36-28-22-24(6)20-21-27(28)23(4)5)29(25-16-12-10-13-17-25)33-31(34)26-18-14-11-15-19-26/h10-19,23-24,27-30H,7-9,20-22H2,1-6H3,(H,33,34)/t24-,27?,28?,29-,30+/m0/s1
InChIKeyBDZDEOBIQRGPFS-UIBNLCEQSA-N
MW537.82 g/mol
LogP7.55
Rot. Bonds12

About [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate

[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate (PubChem CID 90970879) has the molecular formula C32H47NO4Si and a molecular weight of 537.82 g/mol. Its IUPAC name is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate.

Molecular Properties

Compound Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate
PubChem CID90970879
Molecular FormulaC32H47NO4Si
Molecular Weight537.82 g/mol
Exact Mass537.33
IUPAC Name[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate
SMILESCC[Si](CC)(CC)O[C@@H](C(=O)OC1C[C@@H](C)CCC1C(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H47NO4Si/c1-7-38(8-2,9-3)37-30(32(35)36-28-22-24(6)20-21-27(28)23(4)5)29(25-16-12-10-13-17-25)33-31(34)26-18-14-11-15-19-26/h10-19,23-24,27-30H,7-9,20-22H2,1-6H3,(H,33,34)/t24-,27?,28?,29-,30+/m0/s1
InChIKeyBDZDEOBIQRGPFS-UIBNLCEQSA-N
XLogP7.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10151109
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 91485189
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate?
The IUPAC name of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate (CID 90970879) is [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate.
What is the SMILES notation for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate?
The canonical SMILES for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate is CC[Si](CC)(CC)O[C@@H](C(=O)OC1C[C@@H](C)CCC1C(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate?
The InChIKey is BDZDEOBIQRGPFS-UIBNLCEQSA-N. The full InChI is InChI=1S/C32H47NO4Si/c1-7-38(8-2,9-3)37-30(32(35)36-28-22-24(6)20-21-27(28)23(4)5)29(25-16-12-10-13-17-25)33-31(34)26-18-14-11-15-19-26/h10-19,23-24,27-30H,7-9,20-22H2,1-6H3,(H,33,34)/t24-,27?,28?,29-,30+/m0/s1.
What are the key properties of [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate?
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate has a molecular weight of 537.82 g/mol, XLogP of 7.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate is sourced from PubChem (CID 90970879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).