CAS 172875-59-1

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Also known as: 172875-59-1, Ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate, Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-imidazole-5-carboxylate, N-tritylolmesartan ethyl ester (4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic acid ethyl ester), Schembl991961, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic acid ethyl ester

Molecular Formula

C₄₅H₄₄N₆O₃

Molecular Weight

716.9 g/mol

InChI Key

PKLGOYACZYXKDL-UHFFFAOYSA-N

1 2D Structure

CAS 172875-59-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

2.1.2 InChI

InChI=1S/C45H44N6O3/c1-5-18-39-46-41(44(3,4)53)40(43(52)54-6-2)50(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)42-47-49-51(48-42)45(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3

2.1.3 InChI Key

PKLGOYACZYXKDL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC)C(C)(C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 172875-59-1

2. Ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

3. Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-imidazole-5-carboxylate

4. N-tritylolmesartan Ethyl Ester (4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester)

5. Schembl991961

6. 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester

7. 4-(2-hydroxypropane-2-yl)-2-propyl-1-[[2'-(2-trityl-2h-tetrazole-5-yl)biphenyl-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester

8. Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)biphenyl-4-yl)methyl)-1h-imidazole-5-carboxylate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₄₄N₆O₃
Molecular Weight	716.9 g/mol
XLogP3	9.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Exact Mass	716.34748929 g/mol
Monoisotopic Mass	716.34748929 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1