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 |
|---|---|---|---|---|
| FDBF00025 | propan-1-amine |
|
CCCN | 0.0292 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00115 | 2-methylbutane |
|
C(C)(C)CC | 0.0103 |
| FDBF00470 | 4-methylpentan-1-amine |
|
C(C)(C)CCCN | 0.0007 |
| FDBF01527 | 4-ethyl-1,2-dimethoxy-benzene |
|
CCc1cc(c(cc1)OC)OC | 0.0010 |
| FDBF02558 | 3-methoxypropan-1-ol |
|
OCCCOC | 0.0007 |
| FDBF03333 | 2-methoxy-5-methyl-phenol |
|
Oc1cc(ccc1OC)C | 0.0007 |
| FDBF03975 | (2S)-N,2,3-trimethylbutanamide |
|
O=C(NC)C(C(C)C)C | 0.0003 |
