chempirical

IDN 6556

C26H27F4N3O7CAS 254750-02-2569.51 g/mol

Open in Covalent MOL file
HNOOHNOHNOOHOOFFFF
AmideAryl halideCarboxylic acidEtherKetone

Properties

Molecular formula
C26H27F4N3O7
Molar mass
569.51 g/mol
Exact mass
569.1785 Da
logP
3.43Crippen estimate
Polar surface area
154.4 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
10
Stereocentres
S, Sin 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
254750-02-2
SMILES
C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey
SCVHJVCATBPIHN-SJCJKPOMSA-N
InChI
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1

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Names and synonyms

4 names
  • L-Alaninamide, N-[2-(1,1-dimethylethyl)phenyl]-2-oxoglycyl-N-[(1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl]-
  • N-[2-(1,1-Dimethylethyl)phenyl]-2-oxoglycyl-N-[(1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl]-L-alaninamide
  • PF 03491390
  • Emricasan

Work with IDN 6556

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

Q-Vd-oph hydrate1135695-98-532 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-98-130 % similar (S)-3-((tert-Butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid218608-99-230 % similar

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

Elsewhere

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