IUPAC name
(2S)-2-[(2R)-2-benzyl-3-(2-methylpropane-2-sulfonyl)propanamido]-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILES
CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1
Compound class
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors;
Therapeutic area
For the treatment of hypertension and heart failure.
Common name
Remikiren
IUPAC name
(2S)-2-[(2R)-2-benzyl-3-(2-methylpropane-2-sulfonyl)propanamido]-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILES
CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1
INCHI
InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28-,29+,30-/m0/s1
FORMULA
C33H50N4O6S
Common name
Remikiren
IUPAC name
(2S)-2-[(2R)-2-benzyl-3-(2-methylpropane-2-sulfonyl)propanamido]-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
Molecular weight
630.838
clogP
4.836
clogS
-6.232
HBond Acceptor
7
HBond Donor
5
Total Polar Surface Area
161.48
Number of Rings
4
Rotatable Bond
16
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00011 | imidazole |
|
[nH]1ccnc1 | 0.0175 |
| FDBF00018 | propan-1-ol |
|
C(O)CC | 0.0330 |
| FDBF00193 | propylbenzene |
|
C(c1ccccc1)CC | 0.0186 |
| FDBF00233 | N-methyl-3-phenyl-propanamide |
|
C(=O)(NC)CCc1ccccc1 | 0.0007 |
| FDBF00259 | cyclopropane |
|
C1CC1 | 0.0175 |
| FDBF00329 | N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide |
|
O=CNC(CO)C | 0.0017 |
| FDBF00340 | N-[2-(1H-imidazol-5-yl)ethyl]acetamide |
|
CC(=O)NCCc1[nH]cnc1 | 0.0003 |
| FDBF00348 | N-[2-(methylamino)-2-oxo-ethyl]propanamide |
|
CCC(=O)NCC(=O)NC | 0.0007 |
