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Perindopril Erbumine
CAS: 107133-36-8 | C23H43N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107133-36-8
Molecular Formula:
C23H43N3O5
Molecular Mass:
441.61 g/mol
Names and Synonyms:
Perindopril Erbumine
1H-Indole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-, (2S,3aS,7aS)-, compd. with 2-methyl-2-propanamine (1:1)
1H-Indole-2-carboxylic acid, 1-[2-[[1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-, [2S-[1[R*(R*)],2α,3aβ,7aβ]]-, compd. with 2-methyl-2-propanamine (1:1)
2-Propanamine, 2-methyl-, [2S-[1[R*(R*)],2α,3aβ,7aβ]]-1-[2-[[1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylate
2-Propanamine, 2-methyl-, (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylate
S 9490-3
McN-A 2833-109
Perindopril erbumine
Perindopril-tert-butylamine
Butylaminiperindopril
Prestarium
Coversyl
Coversum
Aceon
Perinodpril erbimune
Procaptan
Perindopril tert-butylamine salt
Perinodopril
Perigard
Conversyl
Perindopril tert-butylamine
Identifiers:
SMILES:
CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChI:
InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
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 | 441.61 g/mol | CAS Common Chemistry |
| 441.6130000000004 g/mol | RDKit | |
| 441.32027147599996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC)C)C2CCCCC2C1.NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IYNMDWMQHSMDDE-MHXJNQAMSA-N | CAS Common Chemistry |
| Name | Perindopril erbumine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.96000000000002 Ų | RDKit |
| LogP | 2.6842000000000015 | RDKit |
| Molar Refractivity | 120.49990000000008 | RDKit |
