AG00C6F6

329773-35-5 | 4-[[(4-Carboxybutyl)[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

AG00C6F6

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CAS Number	329773-35-5
Catalog Number	AG00C6F6(AGN-PC-0R8F1J)
Chemical Name	4-[[(4-Carboxybutyl)[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
IUPAC Name	4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
InChI	InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
InChI Key	WPYWMXNXEZFMAK-UHFFFAOYSA-N
MDL Number	MFCD18782678
Molecular Formula	C36H39NO5
Molecular Weight	565.6986
SMILES	O(Cc1ccc(cc1)CCc1ccccc1)c1c(CCN(Cc2ccc(cc2)C(=O)O)CCCCC(=O)O)cccc1
UNII	59K0Y58UAD
Synonyms	4-((4-carboxybutyl)(2-((4-phenethylbenzol) oxy)phenethyl)amino)methyl(benzoic) acid, BAY 58-2667, BAY582667, cinaciguat, Cinaciguat, 329773-35-5, BAY 58-2667, BAY582667, UNII-59K0Y58UAD, BAY-58-2667, 59K0Y58UAD, 4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid, 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid, 4-[N-(4-Carboxybutyl)-N-[2-[2-[4-(2-phenylethyl)benzyloxy]phenyl]ethyl]aMinoMethyl]benzoic acid, Cinaciguat [INN:JAN], cinaciguatum, Z90, Cinaciguat (JAN/INN), SCHEMBL249267, GTPL5168, CHEMBL1236936, Cinaciguat (BAY 58-2667), QCR-279, CHEBI:142433, BCP07942, ZINC3934935, 3550AH, AKOS026750293, AN-1845, CS-1169, HY-14181, AB0095741, D07577, W-5794, 4-(((4-carboxybutyl)(2-(4-phenethylbenzyloxy)phenethyl)amino)methyl)benzoic acid, 4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethyl) amino)methyl(benzoic) acid), 4-((4-Carboxybutyl)(2-((4-phenethylbenzol)oxy)phenethyl)amino)methyl(benzoic)acid, 4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid, Cinaciguat [INN], D0ZT0G, C36H39NO5, CID9808022, A3314, C480588, 4-((4-carboxybutyl)(2-((4-phenethylbenzol) oxy)phenethyl)amino)methyl(benzoic) acid, 4-[[4-carboxybutyl-[2-[2-[(4-phenethylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic Acid,

Complexity	767
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	565.283g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	565.71g/mol
Monoisotopic Mass	565.283g/mol
Rotatable Bond Count	17
Topological Polar Surface Area	87.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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