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 |
|---|---|---|---|---|
| FDBF00031 | N-methylpropanamide |
|
N(C(=O)CC)C | 0.0069 |
| FDBF00235 | (2S)-N-ethyl-2-formamido-propanamide |
|
C(=O)NC(C(=O)NCC)C | 0.0007 |
| FDBF00322 | (dihydroxy-λ3-sulfanyl)ethane |
|
C(C)[S](O)O | 0.0055 |
| FDBF00323 | (1R)-1-cyclopropylethane-1,2-diol |
|
OCC(O)C1CC1 | 0.0003 |
| FDBF00326 | 2-ethylsulfonyl-2-methyl-propane |
|
C(C)S(=O)(=O)C(C)(C)C | 0.0003 |
| FDBF00328 | (2R)-butane-1,2-diol |
|
OC(CC)CO | 0.0003 |
| FDBF00331 | 3-cyclohexylpropan-1-ol |
|
OCCCC1CCCCC1 | 0.0003 |
| FDBF00333 | N-[2-(1H-imidazol-5-yl)ethyl]formamide |
|
C(CNC=O)c1[nH]cnc1 | 0.0003 |
| FDBF00345 | N-[(1S)-2-hydroxy-1-methyl-ethyl]propanamide |
|
CCC(=O)NC(CO)C | 0.0003 |
| FDBF00349 | N-ethyl-2-methyl-propanamide |
|
CC(C)C(=O)NCC | 0.0003 |
