IUPAC name
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
SMILES
COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
Compound class
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors; CYP3A4 Inhibitors;
Therapeutic area
For the treatment of hypertension, to lower blood pressure.
Common name
Aliskiren
IUPAC name
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
SMILES
COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
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
FORMULA
C30H53N3O6
Common name
Aliskiren
IUPAC name
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
Molecular weight
551.758
clogP
5.271
clogS
-5.852
HBond Acceptor
6
HBond Donor
6
Total Polar Surface Area
146.13
Number of Rings
1
Rotatable Bond
19
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00169 | 1-methoxypropane |
|
CCCOC | 0.0062 |
| FDBF00218 | 1-methoxy-4-methyl-benzene |
|
O(C)c1ccc(cc1)C | 0.0113 |
| FDBF00796 | propoxybenzene |
|
O(CCC)c1ccccc1 | 0.0062 |
| FDBF01129 | 3-methylbutanamide |
|
O=C(N)CC(C)C | 0.0014 |
| FDBF03335 | 3-ethylphenol |
|
Oc1cc(ccc1)CC | 0.0010 |
| FDBF03340 | 5-ethyl-2-methoxy-phenol |
|
Oc1cc(ccc1OC)CC | 0.0007 |
| FDBF03656 | 1-methyl-3-propoxy-benzene |
|
Cc1cc(ccc1)OCCC | 0.0007 |
