2D structurePubChem CID 443151
Identiteta
Temocaprilat
CAS 110221-53-9 · C21H24N2O5S2
01Identiteta
| Lazychem ID | LC-101157 |
|---|---|
| CAS RN | 110221-53-9 |
| PubChem CID | 443151 |
| Molecular formula | C21H24N2O5S2 |
| Molecular weight | 448.6 g/mol |
| IUPAC name | (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid |
| InChIKey | KZVWEOXAPZXAFB-BQFCYCMXSA-N |
02Struktura in stereokemija
2D structurePubChem CID 443151
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 | C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3 |
|---|---|
| InChI | Ni navedeno |
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.
04Status v Indiji
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Imena in povezave
API in matično zdravilo
Ni navedeno
Imena in povezave
- Temocaprilat
- 110221-53-9
- Temocapril Diacid
- RS-5139
- temocaprilate
- RNH-5139
- temocaprilato
- 2D6A12Q12R
- (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
- DTXSID60891350
- 1,4-Thiazepine-4(5H)-acetic acid, 6-((1-carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, (2S-(2alpha,6beta(R*)))-
- temocaprilatum
06Viri
- S01PubChem CID 443151
Structure and machine-readable chemical identifiers.