Simeprevir

C₃₈H₄₇N₅O₇S₂CAS 923604-59-5749.94 g/mol

Open in Covalent MOL file

Alkene Amide Ether Lactam Sulfonamide

Properties

Molecular formula: C₃₈H₄₇N₅O₇S₂
Molar mass: 749.94 g/mol
Exact mass: 749.2917 Da
Water solubility: practically insoluble
logP: 5.25Crippen estimate
Polar surface area: 156.9 Å²
H-bond donors / acceptors: 2 / 10
Rotatable bonds: 8
Stereocentres: R, R, R, S, Rin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child50% of notifiers
H362 May cause harm to breast-fed children50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers
H413 May cause long lasting harmful effects to aquatic life50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P391, P405, P501

Identifiers

CAS number

923604-59-5

SMILES

CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC

InChIKey

JTZZSQYMACOLNN-VDWJNHBNSA-N

InChI

InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C38H48N5O7S2 750.2990

[M + Na]+

[M + Na]+ Calcd for C38H47N5NaO7S2 772.2809

[M − H]−

[M − H]− Calcd for C38H46N5O7S2 748.2844

Elemental analysis

Anal. Calcd for C38H47N5O7S2: C, 60.86; H, 6.32; N, 9.34; S, 8.55.

Weigh it out

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

Names and synonyms

7 names

Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, N-(cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxo-, (2R,3aR,10Z,11aS,12aR,14aR)-
(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide
TMC 435350
TMC 435
Sovriad
Olysio
Merospevir

Work with Simeprevir

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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