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Molecule
Sacubitril-Valsartan
CAS: 936623-90-4 · C48H61N6NaO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 936623-90-4
- Molecular Formula
- C48H61N6NaO9
- Molecular Mass
- 889.04 g/mol
Identifiers
CAS Registry 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)N=C(O)CCC(=O)O.O.[H].[Na]
InChI Key
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
Names and Synonyms
- Sacubitril-Valsartan Synonym
- 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) Synonym
- LCZ 696 Synonym
- Entresto Synonym
- Sacubitril-valsartan mixt. Synonym
- Sacubitril-valsartan Synonym
- Neparvis Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 889.04 g/mol | CAS Common Chemistry |
| 889.039 g/mol | RDKit | |
| 891.055 g/mol | chempirical lib | |
| Canonical SMILES | [NaH].O=C(O)CCC(=O)NC(CC=1C=CC(=CC1)C=2C=CC=CC2)CC(C(=O)OCC)C.O=C(O)C(N(C(=O)CCCC)CC=1C=CC(=CC1)C=2C=CC=CC2C3=NN=NN3)C(C)C.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=BHNNEXLQFVQGSE-LWRBNZNASA-N | CAS Common Chemistry |
| Name | Sacubitril-valsartan | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 239.76 Ų | RDKit |
| LogP | 7.744000000000009 | RDKit |
| 7.744 | RDKit | |
| 7.51 | chempirical lib | |
| Molar Refractivity | 248.58389999999932 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 888.439771812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 889.04 g/mol. Edit any field — others recompute live.
