Common name
methyl N-(2,2-dimethylpropyl)carbamate
IUPAC name
methyl N-(2,2-dimethylpropyl)carbamate
SMILES
O(C(=O)NCC(C)(C)C)C
Common name
methyl N-(2,2-dimethylpropyl)carbamate
IUPAC name
methyl N-(2,2-dimethylpropyl)carbamate
SMILES
O(C(=O)NCC(C)(C)C)C
INCHI
InChI=1S/C7H15NO2/c1-7(2,3)5-8-6(9)10-4/h5H2,1-4H3,(H,8,9)
FORMULA
C7H15NO2
Common name
methyl N-(2,2-dimethylpropyl)carbamate
IUPAC name
methyl N-(2,2-dimethylpropyl)carbamate
Molecular weight
145.200
clogP
0.485
clogS
-1.601
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
38.33
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00923 | Atazanavir |
|
Anti-HIV Agents; Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used in combination with other antiretroviral agents for the treatment of HIV-1 infection, as well as postexposure prophylaxis of HIV infection in individuals who have had occupational or nonoccupational exposure to potentially infectious body fluids of a person known to be infected with HIV when that exposure represents a substantial risk for HIV transmission. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wkz_ligand_2_77.mol2 | 2wkz | 1 | -6.64 | C(NC(=O)OC)C(C)(C)C | 10 |
| 2cen_ligand_2_63.mol2 | 2cen | 1 | -6.63 | C(C(C)(C)C)NC(=O)OC | 10 |
| 2uy0_ligand_2_39.mol2 | 2uy0 | 1 | -6.63 | N(C(=O)OC)CC(C)(C)C | 10 |
| 2wl0_ligand_2_77.mol2 | 2wl0 | 1 | -6.63 | C(C(C)(C)C)NC(=O)OC | 10 |
| 2cej_ligand_2_37.mol2 | 2cej | 1 | -6.61 | O=C(NCC(C)(C)C)OC | 10 |
| 2cem_ligand_2_63.mol2 | 2cem | 1 | -6.60 | C(C(C)(C)C)NC(=O)OC | 10 |
| 2uxz_ligand_2_69.mol2 | 2uxz | 1 | -6.59 | C(C)(C)(C)CNC(=O)OC | 10 |
| 2xye_ligand_2_114.mol2 | 2xye | 1 | -6.58 | N(C(=O)OC)CC(C)(C)C | 10 |
| 2xyf_ligand_2_117.mol2 | 2xyf | 1 | -6.55 | O(C(=O)NCC(C)(C)C)C | 10 |
194 ,
20
