Paritaprevir

C40H43N7O7SCAS 1216941-48-8765.89 g/mol

Open in Covalent MOL file
NNONHNHONOONONHSOO
AlkeneAmideEtherLactamSulfonamide

Properties

Molecular formula
C40H43N7O7S
Molar mass
765.89 g/mol
Exact mass
765.2945 Da
logP
3.64Crippen estimate
Polar surface area
189.6 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
7
Stereocentres
S, S, R, S, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

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

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Identifiers

CAS number
1216941-48-8
SMILES
CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8
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
Characterization data

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

[M + H]+
[M + H]+ Calcd for C40H44N7O7S 766.3017
[M + Na]+
[M + Na]+ Calcd for C40H43N7NaO7S 788.2837
[M − H]−
[M − H]− Calcd for C40H42N7O7S 764.2872
Elemental analysis
Anal. Calcd for C40H43N7O7S: C, 62.73; H, 5.66; N, 12.80; S, 4.19.

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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