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Molecule
Fosinopril
CAS: 98048-97-6 · C30H46NO7P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98048-97-6
- Molecular Formula
- C30H46NO7P
- Molecular Mass
- 563.67 g/mol
Identifiers
CAS Registry Number
98048-97-6
SMILES
CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
InChI Key
BIDNLKIUORFRQP-XYGFDPSESA-N
InChI
InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39-/m1/s1
Names and Synonyms
- Fosinopril Common Name
- L-Proline, 4-cyclohexyl-1-[2-[(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-, (4S)- Synonym
- L-Proline, 4-cyclohexyl-1-[[[2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-, [1[S*(R*)],2α,4β]- Synonym
- L-Proline, 4-cyclohexyl-1-[[(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-, (4S)- Synonym
- (4S)-4-Cyclohexyl-1-[2-[(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-L-proline Synonym
- Fosenopril Synonym
- Fosinopril Synonym
- Fozitec Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 563.67 g/mol | CAS Common Chemistry |
| 563.6720000000004 g/mol | RDKit | |
| 563.672 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(OP(=O)(CC(=O)N1CC(CC1C(=O)O)C2CCCCC2)CCCCC=3C=CC=CC3)C(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BIDNLKIUORFRQP-XYGFDPSESA-N | CAS Common Chemistry |
| Name | Fosinopril | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.21 Ų | RDKit |
| LogP | 6.121300000000007 | RDKit |
| 6.1213 | RDKit | |
| Molar Refractivity | 150.63329999999982 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 563.301189442 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 563.67 g/mol. Edit any field — others recompute live.
