chempirical

Elbasvir

C49H55N9O7CAS 1370468-36-2882.03 g/mol

Open in Covalent MOL file
OONHONNONNNOHNOONHHN
AmideEther

Properties

Molecular formula
C49H55N9O7
Molar mass
882.03 g/mol
Exact mass
881.4224 Da
logP
8.52Crippen estimate
Polar surface area
195.8 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
11
Stereocentres
S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
1370468-36-2
SMILES
COC(O)=N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey
BVAZQCUMNICBAQ-PZHYSIFUSA-N
InChI
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • Carbamic acid, N,N′-[[(6S)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C′-dimethyl ester
  • MK 8742

Work with Elbasvir

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

Velpatasvir1377049-84-744 % similar Ledipasvir1256388-51-843 % 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-pyrrolidinecarboxylate1378391-45-739 % similar Ombitasvir1258226-87-736 % similar (S)-tert-Butyl 2-(5-(4-bromophenyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate1007882-04-334 % similar 5-[[[(2S)-2-Amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid864821-90-931 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook