chempirical

Ledipasvir

C49H54F2N8O6CAS 1256388-51-8889.02 g/mol

Open in Covalent MOL file
OONHONNFFNNONHOONHHN
Alkyl halideAmide

Properties

Molecular formula
C49H54F2N8O6
Molar mass
889.02 g/mol
Exact mass
888.4134 Da
logP
9.02Crippen estimate
Polar surface area
181.6 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
10
Stereocentres
S, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
1256388-51-8
SMILES
COC(O)=N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C
InChIKey
VRTWBAAJJOHBQU-KMWAZVGDSA-N
InChI
InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1

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Names and synonyms

2 names
  • Carbamic acid, N-[(1S)-1-[[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-6-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl]carbonyl]-2-methylpropyl]-, methyl ester
  • GS 5885

Work with Ledipasvir

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

Ledipasvir (acetone)1441674-54-973 % similar Daclatasvir dihydrochloride1009119-65-648 % similar Daclatasvir1009119-64-548 % similar Elbasvir1370468-36-243 % similar 1,1-Dimethylethyl (2S,4S)-2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4′,3′:6,7]naphth[1,2-D]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinecarboxylate1378391-45-741 % similar Velpatasvir1377049-84-740 % similar 1,1-Dimethylethyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate1256387-74-235 % similar

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

Elsewhere

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