chempirical

Danoprevir

C35H46FN5O9SCAS 850876-88-9731.84 g/mol

Open in Covalent MOL file
OOHNONHSOOHNOOONFNO
AlkeneAmideAryl halideCarbamateLactam

Properties

Molecular formula
C35H46FN5O9S
Molar mass
731.84 g/mol
Exact mass
731.3000 Da
logP
5.03Crippen estimate
Polar surface area
191.0 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
5
Stereocentres
S, S, 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
850876-88-9
SMILES
CC(C)(C)OC(O)=N[C@H]1CCCCC/C=C[C@@H]2C[C@@]2(C(O)=NS(=O)(=O)C2CC2)N=C(O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIKey
ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
InChI
InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 2H-Isoindole-2-carboxylic acid, 4-fluoro-1,3-dihydro-, (2R,6S,13aS,14aR,16aS)-14a-[[(cyclopropylsulfonyl)amino]carbonyl]-6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydro-5,16-dioxocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl ester
  • ITMN 191
  • Intermune ITMN-191
  • R 7227
  • ITMN B
  • R 05190591
  • EBP 521

Work with Danoprevir

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

Paritaprevir1216941-48-850 % similar Asunaprevir630420-16-546 % similar MK 51721350514-68-942 % similar Simeprevir923604-59-534 % similar N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-L-phenylalanine114873-00-631 % similar N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-D-phenylalanine114873-10-831 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook