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Molecule
Aliskiren
CAS: 173334-57-1 · C30H53N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 173334-57-1
- Molecular Formula
- C30H53N3O6
- Molecular Mass
- 551.77 g/mol
Identifiers
CAS Registry Number
173334-57-1
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(O)=NCC(C)(C)C(=N)O)C(C)C)C(C)C)ccc1OC
InChI Key
UXOWGYHJODZGMF-QORCZRPOSA-N
InChI
InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
Names and Synonyms
- Aliskiren Synonym
- Benzeneoctanamide, δ-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)-, (αS,γS,δS,ζS)- Synonym
- Benzeneoctanamide, δ-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)-, [αS-(αR*,γR*,δR*,ζR*)]- Synonym
- (αS,γS,δS,ζS)-δ-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)benzeneoctanamide Synonym
- CGP 60536 Synonym
- Aliskiren Synonym
- CGP60536B Synonym
- SPP 100 Synonym
- Tekturna Synonym
- Rasilez Synonym
- (2S,4S,5S,7S)-N-(2-Carbamoyl-2-methylpropyl)-5-amino-4-hydroxy-2,7-diisopropyl-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]octanamide Synonym
- Sprimeo Synonym
- Riprazo Synonym
- Enviage Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 551.77 g/mol | CAS Common Chemistry |
| 551.7690000000002 g/mol | RDKit | |
| 551.769 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(C)(C)CNC(=O)C(CC(O)C(N)CC(CC1=CC=C(OC)C(OCCCOC)=C1)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UXOWGYHJODZGMF-QORCZRPOSA-N | CAS Common Chemistry |
| Melting Point | 98-99 °C | CAS Common Chemistry |
| Name | Aliskiren | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 150.60999999999999 Ų | RDKit |
| 150.61 Ų | RDKit | |
| 138.76 Ų | chempirical lib | |
| LogP | 5.1837700000000035 | RDKit |
| 5.1838 | RDKit | |
| Molar Refractivity | 157.62549999999976 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 551.393436416 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 = 551.77 g/mol. Edit any field — others recompute live.
