chempirical

Daclatasvir

C40H50N8O6CAS 1009119-64-5738.89 g/mol

Open in Covalent MOL file
OOHNONNNNONHOOHNNH
Amide

Properties

Molecular formula
C40H50N8O6
Molar mass
738.89 g/mol
Exact mass
738.3853 Da
logP
6.63Crippen estimate
Polar surface area
181.6 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
11
Stereocentres
S, S, S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
1009119-64-5
SMILES
COC(O)=N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey
FKRSSPOQAMALKA-CUPIEXAXSA-N
InChI
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

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

Names and synonyms

5 names
  • Carbamic acid, N,N′-[[1,1′-biphenyl]-4,4′-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C′-dimethyl ester
  • EBP 883
  • BMS 790052
  • Daklanork
  • Daclavirocyrl

Work with Daclatasvir

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

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

Elsewhere

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