Daclatasvir dihydrochloride

C₄₀H₅₂Cl₂N₈O₆CAS 1009119-65-6811.81 g/mol

Open in Covalent MOL file

Amide

Properties

Molecular formula: C₄₀H₅₂Cl₂N₈O₆
Molar mass: 811.81 g/mol
Exact mass: 810.3387 Da
logP: 7.47Crippen estimate
Polar surface area: 181.6 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 11
Stereocentres: S, S, S, Sin SMILES atom order

Hazards

Warning

H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

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

Precautionary statements

P260, P261, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1009119-65-6

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.Cl.Cl

InChIKey

BVZLLUDATICXCI-JMSCDMLISA-N

InChI

InChI=1S/C40H50N8O6.2ClH/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);2*1H/t31-,32-,33-,34-;;/m0../s1

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Names and synonyms

3 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, hydrochloride (1:2)
BMS 790052-05
Daklinza

Work with Daclatasvir dihydrochloride

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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