CAS 1040250-19-8

Chemistry

Chemistry

Also known as: 1040250-19-8, Scw5uz5maz, Unii-scw5uz5maz, Olmesartan medoxomil impurity iv, Amy3302, Dtxsid50856130

Molecular Formula

C₄₈H₅₀N₁₂O₅

Molecular Weight

875.0 g/mol

InChI Key

QTZDCAYLDWDQKW-UHFFFAOYSA-N

1 2D Structure

CAS 1040250-19-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxypropan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2.1.2 InChI

InChI=1S/C48H50N12O5/c1-7-13-37-49-41(47(3,4)64)40(60(37)28-30-21-25-32(26-22-30)34-16-10-12-18-36(34)44-53-57-58-54-44)46(63)65-48(5,6)42-39(45(61)62)59(38(50-42)14-8-2)27-29-19-23-31(24-20-29)33-15-9-11-17-35(33)43-51-55-56-52-43/h9-12,15-26,64H,7-8,13-14,27-28H2,1-6H3,(H,61,62)(H,51,52,55,56)(H,53,54,57,58)

2.1.3 InChI Key

QTZDCAYLDWDQKW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)OC(=O)C5=C(N=C(N5CC6=CC=C(C=C6)C7=CC=CC=C7C8=NNN=N8)CCC)C(C)(C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1040250-19-8

2. Scw5uz5maz

3. Unii-scw5uz5maz

4. Olmesartan Medoxomil Impurity Iv

5. Amy3302

6. Dtxsid50856130

7. Bcp27850

8. Zinc150350216

9. Ft-0673276

10. J-502807

11. 1-((2'-(1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-((1-((2'-(1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypro Pan-2-yl)-2-propyl-1h-imidazole-5-carbonyl)oxy)propan-2-yl)-2-propyl

12. 1-((2'-(2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-((1-((2'-(2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-4-(2-hydroxypropan-2-yl)-2-propyl-1h-imidazole-5-carbonyl)oxy)propan-2-yl)-2-propyl-1h-imidazole-5-carboxylic Acid

13. 1-(5-carboxy-2-propyl-1-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1h-imidazol-4-yl)-1-methylethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1h-imidazole-5-carboxylate

14. 1h-imidazole-5-carboxylic Acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, 1-(5-carboxy-2-propyl-1-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1h-imidazol-4-yl)-1-methylethyl Ester

15. 4-(2-(4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2h-1,2,3,4-tetrazol-5-yl)-(1,1'-biphenyl)-4-yl)methyl)-1h-imidazole-5-carbonyloxy)propan-2-yl)-2-propyl-1-((2'-(2h-1,2,3,4-tetrazol-5-yl)-(1,1'-biphenyl)-4-yl)methyl)-1h-imidazole-5-carboxylic Acid

16. 4-(2-{[4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1h-imidazole-5-carbonyl]oxy}propan-2-yl)-2-propyl-1-{[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1h-imidazole-5-carboxylic Acid

2.3 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₅₀N₁₂O₅
Molecular Weight	875.0 g/mol
XLogP3	7.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	18
Exact Mass	874.40271274 g/mol
Monoisotopic Mass	874.40271274 g/mol
Topological Polar Surface Area	228 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1550
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

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