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156732-15-9 molecular structure
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(2S,3S,5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol

ChemBase ID: 166864
Molecular Formular: C32H36N2O
Molecular Mass: 464.64104
Monoisotopic Mass: 464.28276378
SMILES and InChIs

SMILES:
[C@@H]([C@H](C[C@@H](N)Cc1ccccc1)O)(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
Canonical SMILES:
N[C@H](C[C@@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)O)Cc1ccccc1
InChI:
InChI=1S/C32H36N2O/c33-30(21-26-13-5-1-6-14-26)23-32(35)31(22-27-15-7-2-8-16-27)34(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20,30-32,35H,21-25,33H2/t30-,31-,32-/m0/s1
InChIKey:
SRVJQTROLWUZRB-CPCREDONSA-N

Cite this record

CBID:166864 http://www.chembase.cn/molecule-166864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
IUPAC Traditional name
(2S,3S,5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
Synonyms
(αS,γS)-γ-Amino-α-[(1S)-1-[Bis(phenylmethyl)amino]-2-phenylethyl]benzenebutanol
(2S,3S,5S)-5-Amino-2-(dibenzylamino)-3-hydroxy-1,6-diphenylhexane
(2S,3S,5S)-2-(N,N-Dibenzylamino)-3-hydroxy-5-amino-1,6-diphenylhexane
CAS Number
156732-15-9
PubChem SID
162260997
PubChem CID
9890651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D416955 external link Add to cart
PubChem 9890651 external link
Data Source Data ID Price
TRC
D416955 external link Add to cart Please log in.
Data Source Data ID
PubChem 9890651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.533777  H Acceptors
H Donor LogD (pH = 5.5) 0.022353116 
LogD (pH = 7.4) 2.0887477  Log P 6.4175596 
Molar Refractivity 146.0666 cm3 Polarizability 57.513817 Å3
Polar Surface Area 49.49 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Colourless Thick Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D416955 external link
(2S,3S,5S)-2-(N,N-Dibenzylamino)-3-hydroxy-5-amino-1,6-diphenylhexane is an intermediate in the synthesis of Lopinavir(L469480) and Ritonavir (R535000).

REFERENCES

REFERENCES

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  • • Stoner, E., et al.: Org. Process Res. Develop., 4, 264 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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