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156732-13-7 molecular structure
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(2S,4Z)-5-amino-2-(dibenzylamino)-1,6-diphenylhex-4-en-3-one

ChemBase ID: 159995
Molecular Formular: C32H32N2O
Molecular Mass: 460.60928
Monoisotopic Mass: 460.25146365
SMILES and InChIs

SMILES:
C(N(Cc1ccccc1)[C@H](C(=O)/C=C(/Cc1ccccc1)\N)Cc1ccccc1)c1ccccc1
Canonical SMILES:
N/C(=C\C(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)/Cc1ccccc1
InChI:
InChI=1S/C32H32N2O/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/h1-20,23,31H,21-22,24-25,33H2/b30-23-/t31-/m0/s1
InChIKey:
IVYLNCUETJNNJU-AYRMWSDDSA-N

Cite this record

CBID:159995 http://www.chembase.cn/molecule-159995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4Z)-5-amino-2-(dibenzylamino)-1,6-diphenylhex-4-en-3-one
IUPAC Traditional name
(2S,4Z)-5-amino-2-(dibenzylamino)-1,6-diphenylhex-4-en-3-one
Synonyms
(2S)-5-Amino-2-[bis(phenylmethyl)amino]-1,6-diphenyl-4-hexen-3-one
(S)-2-Amino-5-(N,N-dibenzylamino)-4-oxo-1,6-diphenylhex-2-ene
5S-2-Amino-5-dibenzylamino-4-oxo-1,6-diphenylhex-2-ene
CAS Number
156732-13-7
PubChem SID
162254130
PubChem CID
10049917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A604475 external link Add to cart
PubChem 10049917 external link
Data Source Data ID Price
TRC
A604475 external link Add to cart Please log in.
Data Source Data ID
PubChem 10049917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.693242  LogD (pH = 7.4) 6.474582 
Log P 6.9291806  Molar Refractivity 146.6829 cm3
Polarizability 56.47881 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds 11  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
Light Yellow Crystalline Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A604475 external link
An intermediate in the synthesis of Ritonavir.

REFERENCES

REFERENCES

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  • • Sham, H., et al.: Bioorg. Med. Chem. Lett., 12, 3101 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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