Grazoprevir

C₃₈H₅₀N₆O₉SCAS 1350514-68-9766.91 g/mol

Open in Covalent MOL file

Alkene Amide Carbamate Ether Lactam Sulfonamide

Properties

Molecular formula: C₃₈H₅₀N₆O₉S
Molar mass: 766.91 g/mol
Exact mass: 766.3360 Da
logP: 3.30Crippen estimate
Polar surface area: 195.2 Å²
H-bond donors / acceptors: 3 / 11
Rotatable bonds: 7
Stereocentres: S, R, S, R, S, R, Rin SMILES atom order

Hazards

Warning

H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 35 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P319, P501

Identifiers

CAS number

1350514-68-9

SMILES

CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCC[C@@H]7C[C@H]7OC(=O)N1

InChIKey

OBMNJSNZOWALQB-NCQNOWPTSA-N

InChI

InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1

Characterization data

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

[M + H]+

[M + H]+ Calcd for C38H51N6O9S 767.3433

[M + Na]+

[M + Na]+ Calcd for C38H50N6NaO9S 789.3252

[M − H]−

[M − H]− Calcd for C38H49N6O9S 765.3287

Elemental analysis

Anal. Calcd for C38H50N6O9S: C, 59.51; H, 6.57; N, 10.96; S, 4.18.

Weigh it out

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

Names and synonyms

2 names

Mk 5172
Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, cyclic (1→2)-ether, (1R,2S)-

Work with Grazoprevir

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

(1aR,5S,8S,10R,22aR)-5-(1,1-Dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid1206524-85-766 % similar Asunaprevir630420-16-560 % similar Voxilaprevir1535212-07-750 % similar Glecaprevir1365970-03-146 % similar Paritaprevir1216941-48-845 % similar Danoprevir850876-88-940 % similar Simeprevir923604-59-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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