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Valsartan
CAS: 137862-53-4 | C24H29N5O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
137862-53-4
Molecular Formula:
C24H29N5O3
Molecular Mass:
435.53 g/mol
Names and Synonyms:
Valsartan
L-Valine, N-(1-oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
L-Valine, N-(1-oxopentyl)-N-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
N-(1-Oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-L-valine
Valsartan
CGP 48933
Diovan
Tareg
Nisis
Valsartanin
Cardopan
Valsarect
Vazar
(2S)-3-Methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
Identifiers:
SMILES:
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C24H29N5O3/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/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
Key Properties
Melting Point
116-117 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.53 g/mol | CAS Common Chemistry |
| 435.52800000000013 g/mol | RDKit | |
| 435.227039788 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N(C(=O)CCCC)CC=1C=CC(=CC1)C=2C=CC=CC2C3=NN=NN3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H29N5O3/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/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | Valsartan | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 112.07000000000001 Ų | RDKit |
| LogP | 4.161700000000002 | RDKit |
| Molar Refractivity | 121.38650000000004 | RDKit |
