Basic information
- CAS
3689-73-4- Standard SMILES
CCN(CC)CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C- InChIKey
AFKRZUUZFWTBCC-WSTZPKSXSA-N- Molecular formula
- C22H31N3O4S
- Average molar mass
- 433.6 g/mol
- Monoisotopic mass
- 433.20352765
Names & identifiers
- Preferred name
- Benzylpenicillin beta-diethylaminoethyl ester
- IUPAC
- 2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
- English name
- Penethamate
- Molecular formula
- C22H31N3O4S
- Molecular weight
- 433.56
Names & synonyms
PenethamateEphicillin3689-73-47Y8RF01X2JDTXSID20190371RefChem:917006DTXCID30112862Benzylpenicillin beta-diethylaminoethyl esterPenicillin G, 2-(diethylamino)ethyl esterPenethamate hydroiodide2-(Diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateDiethylaminoethanol-benzylpenicillin
Show more names
PenethacillinNifedipine Impurity 35PENICILLINGDIETHYLAMINOETHYLESTER(6α-[(Phenylacetyl)amino]penicillanic acid 2-(diethylamino)ethyl) ester(2S,5β)-3,3-Dimethyl-7-oxo-6α-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2β-carboxylic acid 2-(diethylamino)ethyl ester4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, 2-(diethylamino)ethyl ester
BRN 0062929UNII-7Y8RF01X2J2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylatePenethamate [BAN]PENETHAMATE [WHO-DD]4-27-00-05876 (Beilstein Handbook Reference)SCHEMBL489228CHEMBL2110695
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 646
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Physicochemical properties
- Boiling point
- 644.1 · 644.1±55.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 13.54 · 13.54±0.60(Predicted)
- FDA UNII
- 7 Y8RF01X2J · 7Y8RF01X2J
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers8 total
湖北威德利化学试剂有限公司17771473825 13385289472 · [email protected]
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天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
南京罗迈美生物科技有限公司[email protected]
武汉研哲科技有限公司15527250409 · [email protected]
Related reactions
0 records
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Compound notes
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