Glecaprevir

C₃₈H₄₆F₄N₆O₉SCAS 1365970-03-1838.87 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Amide Carbamate Ether Lactam Sulfonamide

Properties

Molecular formula: C₃₈H₄₆F₄N₆O₉S
Molar mass: 838.87 g/mol
Exact mass: 838.2983 Da
logP: 3.86Crippen estimate
Polar surface area: 195.2 Å²
H-bond donors / acceptors: 3 / 11
Rotatable bonds: 6
Stereocentres: R, R, S, R, S, R, Rin SMILES atom order
Double bonds: EE/Z, in SMILES 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

1365970-03-1

SMILES

CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F)F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C

InChIKey

MLSQGNCUYAMAHD-ITNVBOSISA-N

InChI

InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1

Weigh it out

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

Work with Glecaprevir

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

(1aR,5S,8S,10R,22aR)-5-(1,1-Dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid1206524-85-731 % similar Voxilaprevir1535212-07-730 % similar

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

Elsewhere

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