chempirical

Asunaprevir

C35H46ClN5O9SCAS 630420-16-5748.29 g/mol

Open in Covalent MOL file
NHOONOClNOHNOOOHNSOO
AlkeneAmideAryl halideEther

Properties

Molecular formula
C35H46ClN5O9S
Molar mass
748.29 g/mol
Exact mass
747.2705 Da
logP
5.74Crippen estimate
Polar surface area
192.8 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
11
Stereocentres
S, R, S, R, Sin 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
630420-16-5
SMILES
C=C[C@@H]1C[C@]1(N=C(O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](N=C(O)OC(C)(C)C)C(C)(C)C)C(O)=NS(=O)(=O)C1CC1
InChIKey
XRWSZZJLZRKHHD-WVWIJVSJSA-N
InChI
InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • Cyclopropanecarboxamide, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-
  • (1R,2S)-N-[(1,1-Dimethylethoxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)oxy]-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide
  • BMS 650032
  • Sunvepra
  • 1-[[N-tert-Butoxycarbonyl-L-tert-leucyl-trans-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-L-prolyl]amino]-N-(cyclopropylsulfonyl)-(1R,2S)-2-vinylcyclopropane-1-carboxamide

Work with Asunaprevir

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

MK 51721350514-68-960 % similar Danoprevir850876-88-946 % similar Paritaprevir1216941-48-843 % similar (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 acid1206524-85-737 % similar Simeprevir923604-59-535 % similar Voxilaprevir1535212-07-733 % similar

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

Elsewhere

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