[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

C39H55N3O8SSi — CID 67098204

IUPAC[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CN(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCCCO)c(OC3CCCCC3)c2)cc1)C(=O)O)c1cccnc1
InChIInChI=1S/C39H55N3O8SSi/c1-39(2,3)52(4,5)50-36(32-12-11-22-40-27-32)28-42(38(45)46)23-21-29-15-17-30(18-16-29)31-19-20-34(35(26-31)49-33-13-7-6-8-14-33)37(44)41-51(47,48)25-10-9-24-43/h11-12,15-20,22,26-27,33,36,43H,6-10,13-14,21,23-25,28H2,1-5H3,(H,41,44)(H,45,46)/t36-/m0/s1
InChIKeyROHLLISFRMNSEP-BHVANESWSA-N
MW754.04 g/mol
LogP7.58
Rot. Bonds17

About [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 67098204) has the molecular formula C39H55N3O8SSi and a molecular weight of 754.04 g/mol. Its IUPAC name is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
PubChem CID67098204
Molecular FormulaC39H55N3O8SSi
Molecular Weight754.04 g/mol
Exact Mass753.35
IUPAC Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CN(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCCCO)c(OC3CCCCC3)c2)cc1)C(=O)O)c1cccnc1
InChIInChI=1S/C39H55N3O8SSi/c1-39(2,3)52(4,5)50-36(32-12-11-22-40-27-32)28-42(38(45)46)23-21-29-15-17-30(18-16-29)31-19-20-34(35(26-31)49-33-13-7-6-8-14-33)37(44)41-51(47,48)25-10-9-24-43/h11-12,15-20,22,26-27,33,36,43H,6-10,13-14,21,23-25,28H2,1-5H3,(H,41,44)(H,45,46)/t36-/m0/s1
InChIKeyROHLLISFRMNSEP-BHVANESWSA-N
XLogP7.58
TPSA155.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.04
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 11563369
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
CID 11699932
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid
CID 69102925
2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
CID 67098253
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 67098027
3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91124193
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl] N-[2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-cyclohexyloxyphenyl]phenyl]ethyl]carbamate
CID 140564475

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The IUPAC name of [(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) is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is CC(C)(C)[Si](C)(C)O[C@@H](CN(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCCCO)c(OC3CCCCC3)c2)cc1)C(=O)O)c1cccnc1.
What is the InChIKey of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The InChIKey is ROHLLISFRMNSEP-BHVANESWSA-N. The full InChI is InChI=1S/C39H55N3O8SSi/c1-39(2,3)52(4,5)50-36(32-12-11-22-40-27-32)28-42(38(45)46)23-21-29-15-17-30(18-16-29)31-19-20-34(35(26-31)49-33-13-7-6-8-14-33)37(44)41-51(47,48)25-10-9-24-43/h11-12,15-20,22,26-27,33,36,43H,6-10,13-14,21,23-25,28H2,1-5H3,(H,41,44)(H,45,46)/t36-/m0/s1.
What are the key properties of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 754.04 g/mol, XLogP of 7.58, 17 rotatable bonds, 3 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-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 67098204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).