chempirical

Sacubitril-valsartan

C48H60N6NaO9CAS 936623-90-4888.03 g/mol

Open in Covalent MOL file
ONNNHNNO−OOOHNOOHOH2ONa+H
AmideCarboxylic acidEster

Properties

Molecular formula
C48H60N6NaO9
Molar mass
888.03 g/mol
Exact mass
887.4319 Da
logP
7.74Crippen estimate
Polar surface area
239.8 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
21
Stereocentres
S, R, Sin SMILES atom order

Identifiers

CAS number
936623-90-4
SMILES
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C([O-])=O)C(C)C.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O.O.[Na+].[H]
InChIKey
BHNNEXLQFVQGSE-LWRBNZNASA-N
InChI
InChI=1S/C24H29N5O3.C24H29NO5.Na.H2O.H/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);;1H2;/t22-;17-,21+;;;/m01.../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • L-Valine, N-(1-oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, compd. with α-ethyl (αR,γS)-γ-[(3-carboxy-1-oxopropyl)amino]-α-methyl[1,1′-biphenyl]-4-pentanoate, sodium salt, hydrate (2:2:6:5)
  • LCZ 696
  • Entresto
  • Sacubitril-valsartan mixt.
  • Neparvis

Work with Sacubitril-valsartan

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-(1-Oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-L-valine phenylmethyl ester137863-20-856 % similar Valsartan137862-53-453 % similar Sacubitril hemicalcium salt1369773-39-645 % similar Sacubitril149709-62-638 % similar Irbesartan138402-11-636 % similar (2R,4S)-4-Amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride149690-12-032 % similar Losartan carboxylic acid124750-92-131 % similar Ethyl 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylate139481-58-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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