[[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate

C29H45FN2O6SSi — CID 123195940

IUPAC[[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate
SMILESCC[Si](CC)(CC)OC(CN(CCO)Cc1ccccc1)c1ccc(F)c(N(C(=O)OS(C)(=O)=O)C(C)(C)C)c1
InChIInChI=1S/C29H45FN2O6SSi/c1-8-40(9-2,10-3)38-27(22-31(18-19-33)21-23-14-12-11-13-15-23)24-16-17-25(30)26(20-24)32(29(4,5)6)28(34)37-39(7,35)36/h11-17,20,27,33H,8-10,18-19,21-22H2,1-7H3
InChIKeyBCYRRKQJEGDACZ-UHFFFAOYSA-N
MW596.84 g/mol
LogP6.08
Rot. Bonds14

About [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate

[[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate (PubChem CID 123195940) has the molecular formula C29H45FN2O6SSi and a molecular weight of 596.84 g/mol. Its IUPAC name is [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate.

Molecular Properties

Compound Name[[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate
PubChem CID123195940
Molecular FormulaC29H45FN2O6SSi
Molecular Weight596.84 g/mol
Exact Mass596.28
IUPAC Name[[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate
SMILESCC[Si](CC)(CC)OC(CN(CCO)Cc1ccccc1)c1ccc(F)c(N(C(=O)OS(C)(=O)=O)C(C)(C)C)c1
InChIInChI=1S/C29H45FN2O6SSi/c1-8-40(9-2,10-3)38-27(22-31(18-19-33)21-23-14-12-11-13-15-23)24-16-17-25(30)26(20-24)32(29(4,5)6)28(34)37-39(7,35)36/h11-17,20,27,33H,8-10,18-19,21-22H2,1-7H3
InChIKeyBCYRRKQJEGDACZ-UHFFFAOYSA-N
XLogP6.08
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate 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

[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid
CID 66615175
tert-butyl N-[2-fluoro-5-[(1R)-2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-triethylsilyloxyethyl]phenyl]-N-methylsulfonylcarbamate
CID 59370745
N-benzyl-N-[2-bromo-5-(2-iodo-1-triethylsilyloxyethyl)phenyl]methanesulfonamide
CID 70120038
tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
CID 59373795
N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 70119163
tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate
CID 66614980
2-[benzyl-[(2R)-2-(3,4-difluorophenyl)but-3-enyl]amino]ethanol
CID 141065141
6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole
CID 66614984
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol
CID 152843631
6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole
CID 66614983
2-[benzyl(2-hydroxyethyl)amino]-N-(methylcarbamoyl)acetamide
CID 60685209
(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(2,5-difluorophenyl)ethanol
CID 94957732

Frequently Asked Questions

What is the IUPAC name of [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate?
The IUPAC name of [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate (CID 123195940) is [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate.
What is the SMILES notation for [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate?
The canonical SMILES for [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate is CC[Si](CC)(CC)OC(CN(CCO)Cc1ccccc1)c1ccc(F)c(N(C(=O)OS(C)(=O)=O)C(C)(C)C)c1.
What is the InChIKey of [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate?
The InChIKey is BCYRRKQJEGDACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN2O6SSi/c1-8-40(9-2,10-3)38-27(22-31(18-19-33)21-23-14-12-11-13-15-23)24-16-17-25(30)26(20-24)32(29(4,5)6)28(34)37-39(7,35)36/h11-17,20,27,33H,8-10,18-19,21-22H2,1-7H3.
What are the key properties of [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate?
[[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate has a molecular weight of 596.84 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-tert-butylcarbamoyl] methanesulfonate is sourced from PubChem (CID 123195940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).