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 |
|---|---|---|---|---|
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00032 | 2-formamido-N-methyl-acetamide |
|
N(C(=O)CNC=O)C | 0.0034 |
| FDBF00228 | N-ethylacetamide |
|
C(=O)(NCC)C | 0.0089 |
| FDBF00232 | N-ethyl-2-formamido-acetamide |
|
C(=O)NCC(=O)NCC | 0.0014 |
| FDBF00234 | N-ethylpropanamide |
|
C(=O)(NCC)CC | 0.0038 |
| FDBF00251 | cyclopropylmethanol |
|
C(C1CC1)O | 0.0017 |
| FDBF00319 | methylcyclohexane |
|
CC1CCCCC1 | 0.0038 |
| FDBF00342 | (2S)-2-methyl-3-phenyl-propanamide |
|
CC(Cc1ccccc1)C(=O)N | 0.0007 |
| FDBF00350 | (2S)-N,2-dimethyl-3-phenyl-propanamide |
|
CC(Cc1ccccc1)C(=O)NC | 0.0003 |
| FDBF00352 | (2S)-N-methyl-2-(propanoylamino)propanamide |
|
O=C(NC)C(NC(=O)CC)C | 0.0003 |
