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Molecule
Perindopril Erbumine
CAS: 107133-36-8 · C23H43N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107133-36-8
- Molecular Formula
- C23H43N3O5
- Molecular Mass
- 441.61 g/mol
Identifiers
CAS Registry Number
107133-36-8
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 Key
IYNMDWMQHSMDDE-MHXJNQAMSA-N
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
Names and Synonyms
- Perindopril Erbumine Common Name
- 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) Synonym
- 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) Synonym
- 2-Propanamine, 2-methyl-, [2S-[1[R*(R*)],2α,3aβ,7aβ]]-1-[2-[[1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylate Synonym
- 2-Propanamine, 2-methyl-, (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylate Synonym
- S 9490-3 Synonym
- McN-A 2833-109 Synonym
- Perindopril erbumine Synonym
- Perindopril-tert-butylamine Synonym
- Butylaminiperindopril Synonym
- Prestarium Synonym
- Coversyl Synonym
- Coversum Synonym
- Aceon Synonym
- Perinodpril erbimune Synonym
- Procaptan Synonym
- Perindopril tert-butylamine salt Synonym
- Perinodopril Synonym
- Perigard Synonym
- Conversyl Synonym
- Perindopril tert-butylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.61 g/mol | CAS Common Chemistry |
| 441.6130000000004 g/mol | RDKit | |
| 441.613 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 |
| 121.96 Ų | RDKit | |
| 121.73 Ų | chempirical lib | |
| LogP | 2.6842000000000015 | RDKit |
| 2.6842 | RDKit | |
| Molar Refractivity | 120.49990000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8696 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 441.32027147599996 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 |
|---|
200 ppm
180
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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 = 441.61 g/mol. Edit any field — others recompute live.
