chempirical

Voxilaprevir

C40H52F4N6O9SCAS 1535212-07-7868.94 g/mol

Open in Covalent MOL file
NONHOOFFNONOONHONHSOOFF
Alkyl halideAmideEtherLactam

Properties

Molecular formula
C40H52F4N6O9S
Molar mass
868.94 g/mol
Exact mass
868.3453 Da
logP
6.84Crippen estimate
Polar surface area
205.7 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
8
Stereocentres
S, R, S, R, R, S, R, 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
1535212-07-7
SMILES
CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)N=C(O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(O)=N[C@]1(C(O)=NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
InChIKey
MZBLZLWXUBZHSL-FZNJKFJKSA-N
InChI
InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5,5-difluoro-5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(3S,4R)-3-ethyl-4-hydroxy-L-prolyl-1-amino-2-(difluoromethyl)-N-[(1-methylcyclopropyl)sulfonyl]-, cyclic (1→2)-ether, (1R,2R)-
  • GS 9857

Work with Voxilaprevir

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

MK 51721350514-68-950 % similar (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 acid1206524-85-747 % similar Asunaprevir630420-16-533 % similar Glecaprevir1365970-03-130 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook