IUPAC name
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate
SMILES
[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O
Compound class
Contrast Media; Paramagnetic Contrast Media; Magnetic Resonance Imaging Contrast Media;
Therapeutic area
Gadoversetamide is an MRI contrast agent used for MRI diagnostic procedures to provide increased enhancement and visualization of lesions of the brain, spine and liver, including tumors.
Common name
Gadoversetamide
IUPAC name
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate
SMILES
[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O
INCHI
InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3
FORMULA
C20H34GdN5O10
Common name
Gadoversetamide
IUPAC name
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate
Molecular weight
504.511
clogP
-0.980
clogS
-3.226
HBond Acceptor
13
HBond Donor
2
Total Polar Surface Area
206.77
Number of Rings
0
Rotatable Bond
22
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00070 | N-ethylethanamine |
|
N(CC)CC | 0.0240 |
| FDBF00168 | methoxyethane |
|
CCOC | 0.0254 |
| FDBF00228 | N-ethylacetamide |
|
C(=O)(NCC)C | 0.0089 |
| FDBF00446 | 2-(dimethylamino)acetic acid |
|
CN(CC(=O)O)C | 0.0014 |
| FDBF00450 | 2-[ethyl(methyl)amino]acetic acid |
|
C(C(=O)O)N(C)CC | 0.0014 |
| FDBF01216 | N-ethyl-2-(methylamino)acetamide |
|
C(C(=O)NCC)NC | 0.0003 |
