Temocapril

C₂₃H₂₈N₂O₅S₂CAS 111902-57-9476.61 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Ester Lactam Secondary amine Sulfide

Properties

Molecular formula: C₂₃H₂₈N₂O₅S₂
Molar mass: 476.61 g/mol
Exact mass: 476.1440 Da
Melting point: 168 °C
logP: 2.97Crippen estimate
Polar surface area: 95.9 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 10
Stereocentres: S, R, Sin SMILES atom order

Identifiers

CAS number

111902-57-9

SMILES

CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O

InChIKey

FIQOFIRCTOWDOW-BJLQDIEVSA-N

InChI

InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

1,4-Thiazepine-4(5H)-acetic acid, 6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, (2S,6R)-
1,4-Thiazepine-4(5H)-acetic acid, 6-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, [2S-[2α,6β(R*)]]-
(2S,6R)-6-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid

Work with Temocapril

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Temocapril hydrochloride110221-44-896 % similar Benazepril86541-75-557 % similar Benazepril hydrochloride86541-74-455 % similar Delapril hydrochloride83435-67-051 % similar N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine82717-96-247 % similar Cilazapril88768-40-546 % similar Cilazapril monohydrate92077-78-645 % similar Enalapril75847-73-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook