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Molecule
Delapril Hydrochloride
CAS: 83435-67-0 · C26H33ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83435-67-0
- Molecular Formula
- C26H33ClN2O5
- Molecular Mass
- 489.01 g/mol
Identifiers
CAS Registry Number
83435-67-0
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl
InChI Key
FDJCVHVKXFIEPJ-JCNFZFLDSA-N
InChI
InChI=1S/C26H32N2O5.ClH/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22;/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30);1H/t18-,23-;/m0./s1
Names and Synonyms
- Delapril Hydrochloride Synonym
- Glycine, N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)-, hydrochloride (1:1) Synonym
- Glycine, N-(2,3-dihydro-1H-inden-2-yl)-N-[N-[1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl]-, monohydrochloride, (S)- Synonym
- Glycine, N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl-N-(2,3-dihydro-1H-inden-2-yl)-, monohydrochloride Synonym
- CV 3317 Synonym
- Delapril hydrochloride Synonym
- Adecut Synonym
- Cupressin Synonym
- REV 6000A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 489.01 g/mol | CAS Common Chemistry |
| 489.01200000000034 g/mol | RDKit | |
| 489.012 g/mol | RDKit | |
| 489.009 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CN(C(=O)C(NC(C(=O)OCC)CCC=1C=CC=CC1)C)C2CC=3C=CC=CC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C26H32N2O5.ClH/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22;/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30);1H/t18-,23-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDJCVHVKXFIEPJ-JCNFZFLDSA-N | CAS Common Chemistry |
| Melting Point | 166-170 °C | CAS Common Chemistry |
| Name | Delapril hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.94000000000001 Ų | RDKit |
| 95.94 Ų | RDKit | |
| 95.71 Ų | chempirical lib | |
| LogP | 3.031400000000002 | RDKit |
| 3.0314 | RDKit | |
| Molar Refractivity | 132.0165 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 488.207799836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 489.01 g/mol. Edit any field — others recompute live.
