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Molecule
Perindoprilat
CAS: 95153-31-4 · C17H28N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95153-31-4
- Molecular Formula
- C17H28N2O5
- Molecular Mass
- 340.42 g/mol
Identifiers
CAS Registry Number
95153-31-4
SMILES
CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
InChI Key
ODAIHABQVKJNIY-PEDHHIEDSA-N
InChI
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
Names and Synonyms
- Perindoprilat Common Name
- 1H-Indole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]-1-oxopropyl]octahydro-, (2S,3aS,7aS)- Synonym
- 1H-Indole-2-carboxylic acid, 1-[2-[(1-carboxybutyl)amino]-1-oxopropyl]octahydro-, [2S-[1[R*(R*)],2α,3aβ,7aβ]]- Synonym
- (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-Carboxybutyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid Synonym
- S 9780 Synonym
- Perindoprilat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.42 g/mol | CAS Common Chemistry |
| 340.4200000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ODAIHABQVKJNIY-PEDHHIEDSA-N | CAS Common Chemistry |
| Name | Perindoprilat | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.94000000000001 Ų | RDKit |
| 106.94 Ų | RDKit | |
| 106.71 Ų | chempirical lib | |
| LogP | 1.4621 | RDKit |
| Molar Refractivity | 87.56230000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 340.19982199599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 340.42 g/mol. Edit any field — others recompute live.
