chempirical

(3R,4R,5S)-4-N-Acetyl(1,1-dimethylethyl)amino-5-N,N-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid ethyl ester monohydrochloride

C26H45ClN2O4CAS 651324-08-2485.11 g/mol

Open in Covalent MOL file
ONONOOHCl
AlkeneAmideEsterEtherTertiary amine

Properties

Molecular formula
C26H45ClN2O4
Molar mass
485.11 g/mol
Exact mass
484.3068 Da
logP
4.93Crippen estimate
Polar surface area
59.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
12
Stereocentres
R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
651324-08-2
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N(C(=O)C)C(C)(C)C)N(CC=C)CC=C)C(=O)OCC.Cl
InChIKey
PUBKCMTVXFIUCX-BAUONJEJSA-N
InChI
InChI=1S/C26H44N2O4.ClH/c1-10-15-27(16-11-2)22-17-20(25(30)31-14-5)18-23(32-21(12-3)13-4)24(22)28(19(6)29)26(7,8)9;/h10-11,18,21-24H,1-2,12-17H2,3-9H3;1H/t22-,23+,24+;/m0./s1

Weigh it out

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

Work with (3R,4R,5S)-4-N-Acetyl(1,1-dimethylethyl)amino-5-N,N-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid ethyl ester monohydrochloride

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

Ethyl (3R,4R,5S)-4-(acetylamino)-5-(di-2-propen-1-ylamino)-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate651324-09-360 % similar Ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate204254-96-644 % similar Oseltamivir196618-13-039 % similar Oseltamivir phosphate204255-11-838 % similar

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

Elsewhere

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