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Ximelagatran
CAS: 192939-46-1 | C24H35N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
192939-46-1
Molecular Formula:
C24H35N5O5
Molecular Mass:
473.57 g/mol
Names and Synonyms:
Ximelagatran
Glycine, N-[(1R)-1-cyclohexyl-2-[(2S)-2-[[[[4-[(hydroxyamino)iminomethyl]phenyl]methyl]amino]carbonyl]-1-azetidinyl]-2-oxoethyl]-, ethyl ester
Ximelagatran
H 376/95
Exanta
Identifiers:
SMILES:
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(O)=NCc1ccc(C(N)=NO)cc1)C1CCCCC1
InChI:
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/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 | 473.57 g/mol | CAS Common Chemistry |
| 473.5740000000003 g/mol | RDKit | |
| 473.2638192200001 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CNC(C(=O)N1CCC1C(=O)NCC2=CC=C(C=C2)C(=N)NO)C3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXIBCJHYVWYIKI-PZJWPPBQSA-N | CAS Common Chemistry |
| Name | Ximelagatran | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 149.84 Ų | RDKit |
| LogP | 1.9401000000000024 | RDKit |
| Molar Refractivity | 127.83740000000004 | RDKit |
