methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate

C26H40N2O6Si — CID 102255343

IUPACmethyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate
SMILESCOC(=O)C(C#N)[C@H](CCCCCO[Si](C)(C)C(C)(C)C)CC(=O)NC(=O)c1ccccc1OC
InChIInChI=1S/C26H40N2O6Si/c1-26(2,3)35(6,7)34-16-12-8-9-13-19(21(18-27)25(31)33-5)17-23(29)28-24(30)20-14-10-11-15-22(20)32-4/h10-11,14-15,19,21H,8-9,12-13,16-17H2,1-7H3,(H,28,29,30)/t19-,21?/m1/s1
InChIKeySTYHVFHTURDIRV-YMBRHYMPSA-N
MW504.70 g/mol
LogP4.85
Rot. Bonds13

About methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate

methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate (PubChem CID 102255343) has the molecular formula C26H40N2O6Si and a molecular weight of 504.70 g/mol. Its IUPAC name is methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate.

Molecular Properties

Compound Namemethyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate
PubChem CID102255343
Molecular FormulaC26H40N2O6Si
Molecular Weight504.70 g/mol
Exact Mass504.27
IUPAC Namemethyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate
SMILESCOC(=O)C(C#N)[C@H](CCCCCO[Si](C)(C)C(C)(C)C)CC(=O)NC(=O)c1ccccc1OC
InChIInChI=1S/C26H40N2O6Si/c1-26(2,3)35(6,7)34-16-12-8-9-13-19(21(18-27)25(31)33-5)17-23(29)28-24(30)20-14-10-11-15-22(20)32-4/h10-11,14-15,19,21H,8-9,12-13,16-17H2,1-7H3,(H,28,29,30)/t19-,21?/m1/s1
InChIKeySTYHVFHTURDIRV-YMBRHYMPSA-N
XLogP4.85
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate with MolForge

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Related Compounds

(3r)-N-[4,4-dicyano-3-(4-fluorophenyl)butyryl]-2-methoxybenzamide
CID 129860926
N-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-3-(dicyanomethyl)octanoyl]-2-methoxybenzamide
CID 11554630
N-[(E)-8-[tert-butyl(dimethyl)silyl]oxyoct-2-enoyl]-2-methoxybenzamide
CID 11625600
(3r)-N-(4,4-dicyano-3-phenylbutyryl)-2-methoxybenzamide
CID 101514350
(r)-N-(4,4-dicyano-3-(furan-3-yl)butanoyl)-2-methoxybenzamide
CID 101856502
methyl (3R)-2-cyano-5-[(2-methoxybenzoyl)amino]-5-oxo-3-phenylpentanoate
CID 102255340
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-2-(4-methoxyphenyl)-5-oxopentanoate
CID 102574385
(3r)-N-[4,4-dicyano-3-(4-methoxyphenyl)butyryl]-2-methoxybenzamide
CID 129860919
(3r)-N-[4,4-dicyano-3-methylbutyryl]-2-methoxybenzamide
CID 129860944
N-[(3S)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]-2-methoxybenzamide
CID 102255336
methyl (3R)-2-cyano-3-(4-fluorophenyl)-5-[(2-methoxybenzoyl)amino]-5-oxopentanoate
CID 102255341
N-[(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methoxy-N-propan-2-ylbenzamide
CID 139683108

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate?
The IUPAC name of methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate (CID 102255343) is methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate.
What is the SMILES notation for methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate?
The canonical SMILES for methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate is COC(=O)C(C#N)[C@H](CCCCCO[Si](C)(C)C(C)(C)C)CC(=O)NC(=O)c1ccccc1OC.
What is the InChIKey of methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate?
The InChIKey is STYHVFHTURDIRV-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H40N2O6Si/c1-26(2,3)35(6,7)34-16-12-8-9-13-19(21(18-27)25(31)33-5)17-23(29)28-24(30)20-14-10-11-15-22(20)32-4/h10-11,14-15,19,21H,8-9,12-13,16-17H2,1-7H3,(H,28,29,30)/t19-,21?/m1/s1.
What are the key properties of methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate?
methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate has a molecular weight of 504.70 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-8-[tert-butyl(dimethyl)silyl]oxy-2-cyano-3-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]octanoate is sourced from PubChem (CID 102255343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).