R-Tetrahydropapaverine N-acetyl-L-leucinate

C₂₈H₄₀N₂O₇CAS 141109-12-8516.64 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Ether Secondary amine

Properties

Molecular formula: C₂₈H₄₀N₂O₇
Molar mass: 516.64 g/mol
Exact mass: 516.2836 Da
logP: 3.77Crippen estimate
Polar surface area: 115.4 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 10
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

141109-12-8

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC

InChIKey

LMGYIXCUQYTPKM-NDOMUHJGSA-N

InChI

InChI=1S/C20H25NO4.C8H15NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2)4-7(8(11)12)9-6(3)10/h5-6,10-12,16,21H,7-9H2,1-4H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t16-;7-/m10/s1

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Work with R-Tetrahydropapaverine N-acetyl-L-leucinate

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

D-(-)-Tetrahydropapaverine hydrochloride54417-53-759 % similar Tetrahydropapaverine hydrochloride6429-04-559 % similar (3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid103733-66-045 % similar 3-Methoxy-O-methyl-L-tyrosine32161-30-143 % similar (2R)-2-(((9H-Fluoren-9-ylmethoxy)carbonyl)amino)-4-methylpentanoic acid114360-54-237 % similar 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2)64228-78-036 % similar (3R,11Br)-1,3,4,6,7,11B-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[A]quinolizin-2-one1026016-83-036 % similar (±)-Tetrabenazine58-46-836 % similar

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

Elsewhere

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