methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate

C26H30N2O5Si — CID 102574385

IUPACmethyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate
SMILESC=CC[Si](C)(C)[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O5Si/c1-6-16-34(4,5)22(17-23(29)28-24(30)19-10-8-7-9-11-19)26(18-27,25(31)33-3)20-12-14-21(32-2)15-13-20/h6-15,22H,1,16-17H2,2-5H3,(H,28,29,30)/t22-,26+/m1/s1
InChIKeyFRNGQEKFHGLUII-GJZUVCINSA-N
MW478.62 g/mol
LogP4.24
Rot. Bonds10

About methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate

methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate (PubChem CID 102574385) has the molecular formula C26H30N2O5Si and a molecular weight of 478.62 g/mol. Its IUPAC name is methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate
PubChem CID102574385
Molecular FormulaC26H30N2O5Si
Molecular Weight478.62 g/mol
Exact Mass478.19
IUPAC Namemethyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate
SMILESC=CC[Si](C)(C)[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O5Si/c1-6-16-34(4,5)22(17-23(29)28-24(30)19-10-8-7-9-11-19)26(18-27,25(31)33-3)20-12-14-21(32-2)15-13-20/h6-15,22H,1,16-17H2,2-5H3,(H,28,29,30)/t22-,26+/m1/s1
InChIKeyFRNGQEKFHGLUII-GJZUVCINSA-N
XLogP4.24
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyano-2-fluoro-1-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 150960952
N-(1-cyano-2-fluoro-1-phenylethyl)-4-methoxybenzamide
CID 152580947
methyl (3R)-2-cyano-5-[(2-methoxybenzoyl)amino]-5-oxo-3-phenylpentanoate
CID 102255340
methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate
CID 102255343
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
CID 102574383
(3r)-N-[4,4-dicyano-3-(4-methoxyphenyl)butyryl]-2-methoxybenzamide
CID 129860919
methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate
CID 102255341
3-[(4-Cyanobenzoyl)amino]-2-(4-methoxyphenyl)-3-methylbutanoic acid
CID 54050665
4-tert-butyl-N-(4-methoxybenzoyl)benzamide
CID 54390104
N-[3-cyano-3-(2,4-dimethoxyphenyl)propanoyl]benzamide
CID 144281877
N-[3-cyano-3-(3-methoxyphenyl)propanoyl]benzamide
CID 144281914
N-[3-cyano-3-(4-methoxyphenyl)propanoyl]benzamide;ethane
CID 144281926

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate?
The IUPAC name of methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate (CID 102574385) is methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate.
What is the SMILES notation for methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate?
The canonical SMILES for methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate is C=CC[Si](C)(C)[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate?
The InChIKey is FRNGQEKFHGLUII-GJZUVCINSA-N. The full InChI is InChI=1S/C26H30N2O5Si/c1-6-16-34(4,5)22(17-23(29)28-24(30)19-10-8-7-9-11-19)26(18-27,25(31)33-3)20-12-14-21(32-2)15-13-20/h6-15,22H,1,16-17H2,2-5H3,(H,28,29,30)/t22-,26+/m1/s1.
What are the key properties of methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate?
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate has a molecular weight of 478.62 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate is sourced from PubChem (CID 102574385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).