Back to Search
Molecule
Glycine, N-Methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-Cyanophenyl)-2-Thiazolyl]-2-(2,5-Difluorophenyl)-2-Hydroxybutyl]-4H-1,2,4-Triazolium-4-Yl]Ethoxy]Carbonyl]Methylamino]-3-Pyridinyl]Methyl Ester, Sulfate (1:1)
CAS: 946075-13-4 · C35H36F2N8O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 946075-13-4
- Molecular Formula
- C35H36F2N8O9S2
- Molecular Mass
- 814.85 g/mol
Identifiers
CAS Registry Number
946075-13-4
SMILES
CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O
InChI Key
LWXUIUUOMSMZKJ-KLFWAVJMSA-M
InChI
InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1
Names and Synonyms
- Glycine, N-Methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-Cyanophenyl)-2-Thiazolyl]-2-(2,5-Difluorophenyl)-2-Hydroxybutyl]-4H-1,2,4-Triazolium-4-Yl]Ethoxy]Carbonyl]Methylamino]-3-Pyridinyl]Methyl Ester, Sulfate (1:1) Systematic Name
- Glycine, N-methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4H-1,2,4-triazolium-4-yl]ethoxy]carbonyl]methylamino]-3-pyridinyl]methyl ester, sulfate (1:1) Synonym
- Isavuconazonium sulfate Synonym
- BAL 8557-002 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 814.85 g/mol | CAS Common Chemistry |
| 904.678 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC(=CC1)C=2N=C(SC2)C(C)C(O)(C3=CC(F)=CC=C3F)CN4N=C[N+](=C4)C(OC(=O)N(C5=NC=CC=C5COC(=O)CNC)C)C.O=S(=O)([O-])O | CAS Common Chemistry |
| InChI | InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWXUIUUOMSMZKJ-KLFWAVJMSA-M | CAS Common Chemistry |
| Name | Glycine, N-methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4H-1,2,4-triazolium-4-yl]ethoxy]carbonyl]methylamino]-3-pyridinyl]methyl ester, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| 14 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 236.79999999999998 Ų | RDKit |
| 236.8 Ų | RDKit | |
| 256.55 Ų | chempirical lib | |
| LogP | 3.5891800000000025 | RDKit |
| 3.5892 | RDKit | |
| Molar Refractivity | 193.2374999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 814.2014731720002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 814.85 g/mol. Edit any field — others recompute live.
