LCZ 696

Synopsis, Chemistry

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Also known as: A14206

Molecular Formula

C₄₈H₆₄N₆Na₃O₁₁+₃

Molecular Weight

970.0 g/mol

InChI Key

ACXLNSLRLQLEAL-HWSDWTSLSA-N

1 2D Structure

LCZ 696

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate

2.1.2 InChI

InChI=1S/C24H29N5O3.C24H29NO5.3Na.3H2O/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;;;/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28);4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;3*1H2/q;;3*+1;;;/t22-;17-,21+;;;;;;/m01....../s1

2.1.3 InChI Key

ACXLNSLRLQLEAL-HWSDWTSLSA-N

2.1.4 Canonical SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O.CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O.O.O.O.[Na+].[Na+].[Na+]

2.1.5 Isomeric SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O.CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O.O.O.O.[Na+].[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. A14206

2.3 Create Date

2013-04-19

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₆₄N₆Na₃O₁₁+₃
Molecular Weight	970.0 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	22
Exact Mass	969.43261472 g/mol
Monoisotopic Mass	969.43261472 g/mol
Topological Polar Surface Area	208 Å²
Heavy Atom Count	68
Formal Charge	3
Complexity	1160
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	8