chempirical

Paritaprevir

C40H43N7O7SCAS 1216941-48-8765.89 g/mol

Open in Covalent MOL file
NOHNONHSOOHNOONNON
AlkeneAmideEtherLactam

Properties

Molecular formula
C40H43N7O7S
Molar mass
765.89 g/mol
Exact mass
765.2945 Da
logP
5.89Crippen estimate
Polar surface area
200.1 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
7
Stereocentres
S, S, R, S, 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
1216941-48-8
SMILES
Cc1cnc(C(O)=N[C@H]2CCCCC/C=C[C@@H]3C[C@@]3(C(O)=NS(=O)(=O)C3CC3)N=C(O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
InChIKey
UAUIUKWPKRJZJV-QPLHLKROSA-N
InChI
InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, N-(cyclopropylsulfonyl)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-6-[[(5-methyl-2-pyrazinyl)carbonyl]amino]-5,16-dioxo-2-(6-phenanthridinyloxy)-, (2R,6S,12Z,13aS,14aR,16aS)-
  • (2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-6-[[(5-methyl-2-pyrazinyl)carbonyl]amino]-5,16-dioxo-2-(6-phenanthridinyloxy)cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
  • ABT 450

Work with Paritaprevir

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

Danoprevir850876-88-950 % similar MK 51721350514-68-946 % similar Asunaprevir630420-16-543 % similar Simeprevir923604-59-539 % similar

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

Elsewhere

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