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Molecule
Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5,5-Difluoro-5-(3-Hydroxy-6-Methoxy-2-Quinoxalinyl)Pentyl]Cyclopropyl]Oxy]Carbonyl]-3-Methyl-L-Valyl-(3S,4R)-3-Ethyl-4-Hydroxy-L-Prolyl-1-Amino-2-(Difluoromethyl)-N-[(1-Methylcyclopropyl)Sulfonyl]-, Cyclic (1→2)-Ether, (1R,2R)-
CAS: 1535212-07-7 · C40H52F4N6O9S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1535212-07-7
- Molecular Formula
- C40H52F4N6O9S
- Molecular Mass
- 868.95 g/mol
Identifiers
CAS Registry Number
1535212-07-7
SMILES
CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)N=C(O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(O)=N[C@]1(C(O)=NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
InChI Key
MZBLZLWXUBZHSL-FZNJKFJKSA-N
InChI
InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1
Names and Synonyms
- Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5,5-Difluoro-5-(3-Hydroxy-6-Methoxy-2-Quinoxalinyl)Pentyl]Cyclopropyl]Oxy]Carbonyl]-3-Methyl-L-Valyl-(3S,4R)-3-Ethyl-4-Hydroxy-L-Prolyl-1-Amino-2-(Difluoromethyl)-N-[(1-Methylcyclopropyl)Sulfonyl]-, Cyclic (1→2)-Ether, (1R,2R)- Synonym
- Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5,5-difluoro-5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(3S,4R)-3-ethyl-4-hydroxy-L-prolyl-1-amino-2-(difluoromethyl)-N-[(1-methylcyclopropyl)sulfonyl]-, cyclic (1→2)-ether, (1R,2R)- Synonym
- Voxilaprevir Synonym
- GS 9857 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 868.95 g/mol | CAS Common Chemistry |
| 868.9480000000001 g/mol | RDKit | |
| 868.948 g/mol | RDKit | |
| 868.941 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2CC2CCCCC(F)(F)C=3N=C4C=CC(OC)=CC4=NC3OC5CN(C(=O)C(N1)C(C)(C)C)C(C(=O)NC6(C(=O)NS(=O)(=O)C7(C)CC7)CC6C(F)F)C5CC | CAS Common Chemistry |
| InChI | InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MZBLZLWXUBZHSL-FZNJKFJKSA-N | CAS Common Chemistry |
| Name | Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5,5-difluoro-5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(3S,4R)-3-ethyl-4-hydroxy-L-prolyl-1-amino-2-(difluoromethyl)-N-[(1-methylcyclopropyl)sulfonyl]-, cyclic (1→2)-ether, (1R,2R)- | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 205.69 Ų | RDKit |
| LogP | 6.841500000000006 | RDKit |
| 6.8415 | RDKit | |
| Molar Refractivity | 211.96519999999938 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 868.3452611240001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 868.95 g/mol. Edit any field — others recompute live.
