2D structurePubChem CID 443874
Ταυτότητα
Temocapril
CAS 111902-57-9 · C23H28N2O5S2
01Ταυτότητα
| Lazychem ID | LC-101156 |
|---|---|
| CAS RN | 111902-57-9 |
| PubChem CID | 443874 |
| Molecular formula | C23H28N2O5S2 |
| Molecular weight | 476.6 g/mol |
| IUPAC name | 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid |
| InChIKey | FIQOFIRCTOWDOW-BJLQDIEVSA-N |
02Δομή και στερεοχημεία
2D structurePubChem CID 443874
The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 3 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 3 |
|---|---|
| Ring count | 3 |
| Secondary amines | 1 |
| Tertiary amines | 0 |
| SMILES | CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3 |
|---|---|
| InChI | Δεν αναφέρεται |
03Stereochemistry
The published structure contains 3 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres3Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 8Before symmetry reduction
Published same-connectivity configurations
1 recordThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Κατάσταση στην Ινδία
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Ονόματα και σχέσεις
API και μητρικό φάρμακο
Δεν αναφέρεται
Ονόματα και σχέσεις
- Temocapril
- 111902-57-9
- Temocaprilum
- 18IZ008EU6
- 2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
- DTXSID3048239
- (2S-(2alpha,6beta(R*)))-6-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid
- RefChem:187799
- DTXCID8028214
- C09AA14
- 2-((2S,6R)-6-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic acid
- Temocapril (INN)
06Πηγές
- S01PubChem CID 443874
Structure and machine-readable chemical identifiers.