[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate

C38H48ClN3O7SSi — CID 140564475

IUPAC[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](COC(=O)NCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CC#N)c(OC3CCCCC3)c2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C38H48ClN3O7SSi/c1-38(2,3)51(4,5)49-35(30-10-9-11-31(39)24-30)26-47-37(44)41-22-20-27-14-16-28(17-15-27)29-18-19-33(36(43)42-50(45,46)23-21-40)34(25-29)48-32-12-7-6-8-13-32/h9-11,14-19,24-25,32,35H,6-8,12-13,20,22-23,26H2,1-5H3,(H,41,44)(H,42,43)/t35-/m0/s1
InChIKeyYPDPBAHXAMCUOF-DHUJRADRSA-N
MW754.42 g/mol
LogP8.33
Rot. Bonds14

About [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate

[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate (PubChem CID 140564475) has the molecular formula C38H48ClN3O7SSi and a molecular weight of 754.42 g/mol. Its IUPAC name is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate
PubChem CID140564475
Molecular FormulaC38H48ClN3O7SSi
Molecular Weight754.42 g/mol
Exact Mass753.27
IUPAC Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](COC(=O)NCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CC#N)c(OC3CCCCC3)c2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C38H48ClN3O7SSi/c1-38(2,3)51(4,5)49-35(30-10-9-11-31(39)24-30)26-47-37(44)41-22-20-27-14-16-28(17-15-27)29-18-19-33(36(43)42-50(45,46)23-21-40)34(25-29)48-32-12-7-6-8-13-32/h9-11,14-19,24-25,32,35H,6-8,12-13,20,22-23,26H2,1-5H3,(H,41,44)(H,42,43)/t35-/m0/s1
InChIKeyYPDPBAHXAMCUOF-DHUJRADRSA-N
XLogP8.33
TPSA143.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.42
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 67098027
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 67098204
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 67097965
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91124193
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 11563369
4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 67098080
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate
CID 140564478
3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
CID 11699932
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 69052306

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate?
The IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate (CID 140564475) is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate?
The canonical SMILES for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate is CC(C)(C)[Si](C)(C)O[C@@H](COC(=O)NCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CC#N)c(OC3CCCCC3)c2)cc1)c1cccc(Cl)c1.
What is the InChIKey of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate?
The InChIKey is YPDPBAHXAMCUOF-DHUJRADRSA-N. The full InChI is InChI=1S/C38H48ClN3O7SSi/c1-38(2,3)51(4,5)49-35(30-10-9-11-31(39)24-30)26-47-37(44)41-22-20-27-14-16-28(17-15-27)29-18-19-33(36(43)42-50(45,46)23-21-40)34(25-29)48-32-12-7-6-8-13-32/h9-11,14-19,24-25,32,35H,6-8,12-13,20,22-23,26H2,1-5H3,(H,41,44)(H,42,43)/t35-/m0/s1.
What are the key properties of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate?
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate has a molecular weight of 754.42 g/mol, XLogP of 8.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 140564475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).