IUPAC name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 2-(diethylamino)ethyl 4-aminobenzoate
SMILES
CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
Compound class
Anti-Bacterial Agents; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antibacterials for Intramammary Use; Beta-Lactam Antibacterials, Penicillins; Beta-Lactam Antibacterials, Penicillins, for Intramammary Use; Beta-Lactamase Sensitive Penicillins;
Therapeutic area
For the treatment of a number of bacterial infections.
Common name
Procaine benzylpenicillin
IUPAC name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 2-(diethylamino)ethyl 4-aminobenzoate
SMILES
CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
INCHI
InChI=1S/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1
FORMULA
C29H38N4O6S
Common name
Procaine benzylpenicillin
IUPAC name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 2-(diethylamino)ethyl 4-aminobenzoate
Molecular weight
334.390
clogP
1.020
clogS
-2.179
HBond Acceptor
4
HBond Donor
2
Total Polar Surface Area
112.01
Number of Rings
3
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00070 | N-ethylethanamine |
|
N(CC)CC | 0.0240 |
| FDBF00294 | N-ethyl-N-methyl-ethanamine |
|
C(C)N(CC)C | 0.0134 |
| FDBF00696 | N,N-diethylethanamine |
|
C(C)N(CC)CC | 0.0079 |
| FDBF01682 | methyl 4-aminobenzoate |
|
Nc1ccc(cc1)C(=O)OC | 0.0021 |
| FDBF01684 | ethyl 4-aminobenzoate |
|
Nc1ccc(cc1)C(=O)OCC | 0.0017 |
