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

C34H47ClN2O4Si — CID 24823788

IUPACtert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCN(c1ccc(CCN(C[C@H](O)c2cccc(Cl)c2)C(=O)OC(C)(C)C)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C34H47ClN2O4Si/c1-33(2,3)40-32(39)37(24-31(38)26-11-10-12-27(35)23-26)22-21-25-13-15-28(16-14-25)36(7)29-17-19-30(20-18-29)41-42(8,9)34(4,5)6/h10-20,23,31,38H,21-22,24H2,1-9H3/t31-/m0/s1
InChIKeyBTZUHKNYKWFJOA-HKBQPEDESA-N
MW611.30 g/mol
LogP9.01
Rot. Bonds10

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

tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 24823788) has the molecular formula C34H47ClN2O4Si and a molecular weight of 611.30 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
PubChem CID24823788
Molecular FormulaC34H47ClN2O4Si
Molecular Weight611.30 g/mol
Exact Mass610.30
IUPAC Nametert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCN(c1ccc(CCN(C[C@H](O)c2cccc(Cl)c2)C(=O)OC(C)(C)C)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C34H47ClN2O4Si/c1-33(2,3)40-32(39)37(24-31(38)26-11-10-12-27(35)23-26)22-21-25-13-15-28(16-14-25)36(7)29-17-19-30(20-18-29)41-42(8,9)34(4,5)6/h10-20,23,31,38H,21-22,24H2,1-9H3/t31-/m0/s1
InChIKeyBTZUHKNYKWFJOA-HKBQPEDESA-N
XLogP9.01
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.30
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
tert-butyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]anilino]phenoxy]acetate
CID 24823792
[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
CID 91274737
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732
[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate
CID 91265048
2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91587853
propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91231890
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
CID 24823129
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-methoxyphenyl]benzoate
CID 24822315
2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
CID 67874563
ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
CID 91411700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (CID 24823788) is tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is CN(c1ccc(CCN(C[C@H](O)c2cccc(Cl)c2)C(=O)OC(C)(C)C)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is BTZUHKNYKWFJOA-HKBQPEDESA-N. The full InChI is InChI=1S/C34H47ClN2O4Si/c1-33(2,3)40-32(39)37(24-31(38)26-11-10-12-27(35)23-26)22-21-25-13-15-28(16-14-25)36(7)29-17-19-30(20-18-29)41-42(8,9)34(4,5)6/h10-20,23,31,38H,21-22,24H2,1-9H3/t31-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 611.30 g/mol, XLogP of 9.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 24823788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).