chempirical

MK 5172

C38H50N6O9SCAS 1350514-68-9766.91 g/mol

Open in Covalent MOL file
NHONONHOONONOONHSOO
AlkeneAmideEtherLactam

Properties

Molecular formula
C38H50N6O9S
Molar mass
766.91 g/mol
Exact mass
766.3360 Da
logP
5.19Crippen estimate
Polar surface area
205.7 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
7
Stereocentres
S, R, S, R, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1350514-68-9
SMILES
C=C[C@@H]1C[C@]1(N=C(O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)N=C(O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(O)=NS(=O)(=O)C1CC1
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

Weigh it out

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

Names and synonyms

2 names
  • 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)-
  • Grazoprevir

Work with MK 5172

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 acid1206524-85-769 % similar Asunaprevir630420-16-560 % similar Voxilaprevir1535212-07-750 % similar Paritaprevir1216941-48-846 % similar Danoprevir850876-88-942 % similar Simeprevir923604-59-533 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook