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Molecule
Mk 5172
CAS: 1350514-68-9 · C38H50N6O9S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1350514-68-9
- Molecular Formula
- C38H50N6O9S
- Molecular Mass
- 766.92 g/mol
Identifiers
CAS Registry Number
1350514-68-9
SMILES
C=C[C@@H]1C[C@]1(N=C(O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)N=C(O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(O)=NS(=O)(=O)C1CC1
InChI Key
OBMNJSNZOWALQB-NCQNOWPTSA-N
InChI
InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
Names and Synonyms
- Mk 5172 Synonym
- Cyclopropanecarboxamide, N-[[[(1R,2R)-2-[5-(3-hydroxy-6-methoxy-2-quinoxalinyl)pentyl]cyclopropyl]oxy]carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-L-prolyl-1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, cyclic (1→2)-ether, (1R,2S)- Synonym
- MK 5172 Synonym
- Grazoprevir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 766.92 g/mol | CAS Common Chemistry |
| 766.9180000000002 g/mol | RDKit | |
| 766.918 g/mol | RDKit | |
| 766.911 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2CC2CCCCCC=3N=C4C=CC(OC)=CC4=NC3OC5CN(C(=O)C(N1)C(C)(C)C)C(C(=O)NC6(C(=O)NS(=O)(=O)C7CC7)CC6C=C)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OBMNJSNZOWALQB-NCQNOWPTSA-N | CAS Common Chemistry |
| Name | MK 5172 | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 205.69 Ų | RDKit |
| LogP | 5.186900000000005 | RDKit |
| 5.1869 | RDKit | |
| Molar Refractivity | 202.18719999999942 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 766.33599818 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 766.92 g/mol. Edit any field — others recompute live.
