Penicillin N
PubChem CID: 71724
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| Compound Synonyms | Adicillin, Penicillin N, Cephalosporin N, Salmotin, 525-94-0, Adicilina, Adicilline, Synnematin N, Cephalosphorin R, (4-Amino-4-carboxybutyl)penicillin, Adicillin [INN:BAN], Adicilina [INN-Spanish], Adicilline [INN-French], Adicillinum [INN-Latin], SYNNEMATIN B, UNII-NOF9U9EYQ4, NSC 113137, ADICILLIN [INN], (D-4-Amino-4-carboxybutyl) penicillinic acid, NOF9U9EYQ4, ADICILLIN [MART.], PENICILLIN N [MI], NSC-113137, ADICILLIN [WHO-DD], 6-N-((5-Amino-5-carboxy)pentanoyl)aminopenicillansaeure, CHEBI:18203, (2S,5R,6R)-6-(5-Amino-5-carboxyvaleramido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure, (2S,5R,6R)-6-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(5-Amino-5-carboxyvaleramido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, Adicilina (INN-Spanish), Adicilline (INN-French), Adicillinum (INN-Latin), ADICILLIN (MART.), 6beta-[(5R)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((5-amino-5-carboxy-1-oxopentyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-, Penicillin N, Adicillin, (2S,5R,6R)-6-[(5R)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(5-amino-5-carboxyvaleramido)-3,3-dimethyl-7-oxo-, D-, PenicillinN, 6beta-((5R)-5-amino-5-carboxypentanamido)-2,2-dimethylpenam-3alpha-carboxylic acid, (2S,5R,6R)-6-(((5R)-5-Amino-5-carboxypentanoyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, (2S,5R,6R)-6-((5R)-5-Amino-5-carboxypentanamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate, (2S,5R,6R)-6-[(5R)-5-Amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, (2S,5R,6R)-6-{[(5R)-5-Amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(5-Amino-5-carboxyvaleramido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, D-4-amino-4-Carboxybutyl penicillanic acid, SCHEMBL34373, CHEMBL2023705, MIFYHUACUWQUKT-GPUHXXMPSA-N, DTXSID301023757, AKOS027326740, (D-4-Amino-4-carboxybutyl)penicillinic Acid, NS00011621, C06564, Q27102898, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((5-amino-5-carboxy-1-oxopentyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-(9CI) |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,5R,6R)-6-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.5 |
| Molecular Formula | C14H21N3O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIFYHUACUWQUKT-GPUHXXMPSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.012 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.26 |
| Compound Name | Penicillin N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.115 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.09469519999999948 |
| Inchi | InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1 |
| Smiles | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Grandis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all