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Paritaprevir
CAS: 1216941-48-8 | C40H43N7O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1216941-48-8
Molecular Formula:
C40H43N7O7S
Molecular Mass:
765.89 g/mol
Names and Synonyms:
Paritaprevir
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
Paritaprevir
ABT 450
Identifiers:
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
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 765.89 g/mol | CAS Common Chemistry |
| 765.8929999999999 g/mol | RDKit | |
| 765.2944677159999 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C(=O)N2CC(OC=3N=C4C=CC=CC4=C5C=CC=CC35)CC2C(=O)NC6(C(=O)NS(=O)(=O)C7CC7)CC6C=CCCCCC1)C8=NC=C(N=C8)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=UAUIUKWPKRJZJV-QPLHLKROSA-N | CAS Common Chemistry |
| Name | Paritaprevir | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 200.12 Ų | RDKit |
| LogP | 5.892320000000006 | RDKit |
| Molar Refractivity | 208.6381999999995 | RDKit |
