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 |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00214 | (2R)-propane-1,2-diol |
|
CC(CO)O | 0.0100 |
| FDBF00324 | ethylcyclohexane |
|
C(C1CCCCC1)C | 0.0010 |
| FDBF00332 | N-(2-cyclohexylethyl)formamide |
|
O=CNCCC1CCCCC1 | 0.0003 |
| FDBF00336 | N-(2-hydroxyethyl)propanamide |
|
CCC(=O)NCCO | 0.0010 |
| FDBF00339 | 3-(1H-imidazol-5-yl)-N-methyl-propanamide |
|
C(CC(=O)NC)c1[nH]cnc1 | 0.0003 |
| FDBF00341 | N,2-dimethylpropanamide |
|
CC(C)C(=O)NC | 0.0007 |
| FDBF00351 | (2S)-2-acetamido-N-ethyl-propanamide |
|
CCNC(=O)C(NC(=O)C)C | 0.0003 |
