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137864-45-0 molecular structure
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benzyl 3-methyl-2-{[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]amino}butanoate

ChemBase ID: 161917
Molecular Formular: C45H41N5O2
Molecular Mass: 683.83934
Monoisotopic Mass: 683.32602558
SMILES and InChIs

SMILES:
c1cc(c(cc1)c1ccc(cc1)CNC(C(=O)OCc1ccccc1)C(C)C)c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
CC(C(C(=O)OCc1ccccc1)NCc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C45H41N5O2/c1-33(2)42(44(51)52-32-35-17-7-3-8-18-35)46-31-34-27-29-36(30-28-34)40-25-15-16-26-41(40)43-47-48-49-50(43)45(37-19-9-4-10-20-37,38-21-11-5-12-22-38)39-23-13-6-14-24-39/h3-30,33,42,46H,31-32H2,1-2H3
InChIKey:
MGBJPNDAJWSIAT-UHFFFAOYSA-N

Cite this record

CBID:161917 http://www.chembase.cn/molecule-161917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 3-methyl-2-{[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]amino}butanoate
IUPAC Traditional name
benzyl 3-methyl-2-{[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]amino}butanoate
Synonyms
N-[[2'-[1-(Triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-L-valine Phenylmethyl Ester
Benzyl N-[(2'-(Trityltetrazol-5-yl-1,1'-biphenyl-4-yl]-methyl-2-amino-3-methylbutanoate
CAS Number
137864-45-0
PubChem SID
162256052
PubChem CID
17974051

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B316175 external link Add to cart
PubChem 17974051 external link
Data Source Data ID Price
TRC
B316175 external link Add to cart Please log in.
Data Source Data ID
PubChem 17974051 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.719667  LogD (pH = 7.4) 10.514519 
Log P 10.544621  Molar Refractivity 231.0264 cm3
Polarizability 82.07095 Å3 Polar Surface Area 81.93 Å2
Rotatable Bonds 14  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
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol 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 - B316175 external link
An intermediate in the synthesis of Losartan and Valsartan.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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