IUPAC name
3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid
SMILES
[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
Compound class
Cardiovascular System; Agents Acting on the Renin-Angiotensin System;
Therapeutic area
Used in combination with valsartan to reduce the risk of cardiovascular events in patients with chronic heart failure (NYHA Class II-IV).
Common name
Sacubitril
IUPAC name
3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid
SMILES
[H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
INCHI
InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1
FORMULA
C24H29NO5
Common name
Sacubitril
IUPAC name
3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid
Molecular weight
411.491
clogP
4.729
clogS
-5.423
HBond Acceptor
5
HBond Donor
2
Total Polar
Surface Area
92.7
Number of Rings
2
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00100 | ethyl formate |
|
O(C=O)CC | 0.0244 |
| FDBF00190 | ethyl propanoate |
|
C(C)C(=O)OCC | 0.0086 |
| FDBF01438 | ethyl 2-methylpropanoate |
|
C(C)(C)C(=O)OCC | 0.0007 |
| FDBF02857 | N-[(1S)-1-methyl-2-phenyl-ethyl]formamide |
|
C(C(C)NC=O)c1ccccc1 | 0.0014 |
| FDBF03096 | N-[(1S)-1-methyl-2-phenyl-ethyl]acetamide |
|
CC(=O)NC(C)Cc1ccccc1 | 0.0010 |
| FDBF04050 | N-[(1R)-1-methylbutyl]formamide |
|
C(C(NC=O)C)CC | 0.0007 |
| FDBF04056 | N-[(1R)-1-methylbutyl]acetamide |
|
C(C(NC(=O)C)C)CC | 0.0007 |
