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Chemistry

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Also known as: 947331-05-7, Di4662mk4n, Allisartan isoproxil [who-dd], ((isopropoxycarbonyl)oxy)methyl 1-((2'-(1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1h-imidazole-5-carboxylate, 1h-imidazole-5-carboxylic acid, 2-butyl-4-chloro-1-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, (((1-methylethoxy)carbonyl)oxy)methyl ester, Unii-di4662mk4n

Molecular Formula

C₂₇H₂₉ClN₆O₅

Molecular Weight

553.0 g/mol

InChI Key

XMHJQQAKXRUCHI-UHFFFAOYSA-N

FDA UNII

DI4662MK4N

1 2D Structure

Allisartan Isoproxil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

2.1.2 InChI

InChI=1S/C27H29ClN6O5/c1-4-5-10-22-29-24(28)23(26(35)37-16-38-27(36)39-17(2)3)34(22)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,30,31,32,33)

2.1.3 InChI Key

XMHJQQAKXRUCHI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCOC(=O)OC(C)C)Cl

2.2 Other Identifiers

2.2.1 UNII

DI4662MK4N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Als-3 Compound

2.3.2 Depositor-Supplied Synonyms

1. 947331-05-7

2. Di4662mk4n

3. Allisartan Isoproxil [who-dd]

4. ((isopropoxycarbonyl)oxy)methyl 1-((2'-(1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1h-imidazole-5-carboxylate

5. 1h-imidazole-5-carboxylic Acid, 2-butyl-4-chloro-1-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, (((1-methylethoxy)carbonyl)oxy)methyl Ester

6. Unii-di4662mk4n

7. Schembl761436

8. Sb16810

9. ((isopropoxycarbonyl)oxy)methyl 1-((2'-(2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1h-imidazole-5-carboxylate

10. Propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

2.4 Create Date

2008-03-17

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₉ClN₆O₅
Molecular Weight	553.0 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Exact Mass	552.1887957 g/mol
Monoisotopic Mass	552.1887957 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	786
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