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Idn 6556
CAS: 254750-02-2 | C26H27F4N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
254750-02-2
Molecular Formula:
C26H27F4N3O7
Molecular Mass:
569.51 g/mol
Names and Synonyms:
Idn 6556
L-Alaninamide, N-[2-(1,1-dimethylethyl)phenyl]-2-oxoglycyl-N-[(1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl]-
N-[2-(1,1-Dimethylethyl)phenyl]-2-oxoglycyl-N-[(1S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl]-L-alaninamide
IDN 6556
PF 03491390
Emricasan
Identifiers:
SMILES:
C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChI:
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/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 | 569.51 g/mol | CAS Common Chemistry |
| 569.5080000000004 g/mol | RDKit | |
| 569.1785130839999 g/mol | RDKit | |
| 569.508 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1C(C)(C)C)C(=O)NC(C(=O)NC(C(=O)COC=2C(F)=C(F)C=C(F)C2F)CC(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SCVHJVCATBPIHN-SJCJKPOMSA-N | CAS Common Chemistry |
| Name | IDN 6556 | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 10 | chempirical lib | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| 14 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 154.39 Ų | RDKit |
| LogP | 3.4316000000000004 | RDKit |
| 3.4316 | RDKit | |
| 4.3 | chempirical lib | |
| Molar Refractivity | 134.25700000000003 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3462 | RDKit |
| 0.35 | chempirical lib |
