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Molecule
Perindopril L-Arginine
CAS: 612548-45-5 · C25H46N6O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 612548-45-5
- Molecular Formula
- C25H46N6O7
- Molecular Mass
- 542.68 g/mol
Identifiers
CAS Registry Number
612548-45-5
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)OCC.N=C(N)NCCC[C@H](N)C(=O)O
InChI Key
RYCSJJXKEWBUTI-YDYAIEMNSA-N
InChI
InChI=1S/C19H32N2O5.C6H14N4O2/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;7-4(5(11)12)2-1-3-10-6(8)9/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t12-,13-,14-,15-,16-;4-/m00/s1
Names and Synonyms
- Perindopril L-Arginine Common Name
- L-Arginine, (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylate (1:1) Synonym
- L-Arginine, mono[(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylate] Synonym
- Perindopril L-arginine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 542.68 g/mol | CAS Common Chemistry |
| 542.6780000000005 g/mol | RDKit | |
| 542.678 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCCNC(=N)N.O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC)C)C2CCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H32N2O5.C6H14N4O2/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;7-4(5(11)12)2-1-3-10-6(8)9/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t12-,13-,14-,15-,16-;4-/m00/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYCSJJXKEWBUTI-YDYAIEMNSA-N | CAS Common Chemistry |
| Name | Perindopril L-arginine | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 221.16000000000003 Ų | RDKit |
| 221.16 Ų | RDKit | |
| 209.08 Ų | chempirical lib | |
| LogP | 0.6021700000000052 | RDKit |
| 0.6022 | RDKit | |
| Molar Refractivity | 141.32150000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 542.3427978120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 542.68 g/mol. Edit any field — others recompute live.
