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188559-29-7 molecular structure
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(4R)-3-[(2S,3S)-3-[3-(dibenzylamino)phenyl]-2-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one

ChemBase ID: 162400
Molecular Formular: C38H40N2O5
Molecular Mass: 604.7346
Monoisotopic Mass: 604.29372239
SMILES and InChIs

SMILES:
c1c(cccc1N(Cc1ccccc1)Cc1ccccc1)[C@H]([C@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)C1(OCCO1)C)CC
Canonical SMILES:
CC[C@@H]([C@@H](C1(C)OCCO1)C(=O)N1C(=O)OC[C@H]1c1ccccc1)c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C38H40N2O5/c1-3-33(31-20-13-21-32(24-31)39(25-28-14-7-4-8-15-28)26-29-16-9-5-10-17-29)35(38(2)44-22-23-45-38)36(41)40-34(27-43-37(40)42)30-18-11-6-12-19-30/h4-21,24,33-35H,3,22-23,25-27H2,1-2H3/t33-,34+,35-/m1/s1
InChIKey:
NTLBMTFKBQDADD-GVBYMILNSA-N

Cite this record

CBID:162400 http://www.chembase.cn/molecule-162400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-3-[(2S,3S)-3-[3-(dibenzylamino)phenyl]-2-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
IUPAC Traditional name
(4R)-3-[(2S,3S)-3-[3-(dibenzylamino)phenyl]-2-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
Synonyms
[4R-[3(2S*,3S*),4R*]]-3-[3-[3-[Bis(phenylmethyl)amino]phenyl]-2-(2-methyl-1,3-dioxolan-2-yl)-1-oxopentyl]-4-phenyl-2-oxazolidinone
CAS Number
188559-29-7
PubChem SID
162256535
PubChem CID
46780841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B521500 external link Add to cart
PubChem 46780841 external link
Data Source Data ID Price
TRC
B521500 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.915035  H Acceptors
H Donor LogD (pH = 5.5) 8.24141 
LogD (pH = 7.4) 8.24226  Log P 8.24227 
Molar Refractivity 174.9265 cm3 Polarizability 67.93047 Å3
Polar Surface Area 68.31 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
Ethyl Acetate expand Show data source
Apperance
White 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 - B521500 external link
Intermediate for the synthesis of Tipranavir.

REFERENCES

REFERENCES

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  • • Judge, T. M., et al.: J. Am. Chem. Soc., 119, 3627 (1997).
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PATENTS

PATENTS

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INTERNET

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