N-(3-Dimethylaminopropyl)benzylpenicillinamide
TL;DR: N-(3-Dimethylaminopropyl)benzylpenicillinamide (CAS 105603-45-0) is a chemical compound with molecular formula C21H30N4O3S and molecular weight 418.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,5R,6R)-N-[3-(dimethylamino)propyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
Also Known As: Pen G-abp, N-(3-Dimethylaminopropyl)benzylpenicillinamide, (2S,5R,6R)-N-[3-(dimethylamino)propyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide, (2s,5r,6r)-n-(3-dimethylaminopropyl)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide, (2S,5R,6R)-N-[3-(Dimethylamino)propyl]-6-[(1-hydroxy-2-phenylethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidic acid
| Molecular Formula | C21H30N4O3S |
|---|---|
| Molecular Weight | 418.20 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 418.20386 |
| Heavy Atoms | 29 |
| Complexity | 633.0 |
Chemical Identifiers
| CAS Number | 105603-45-0 |
|---|---|
| SMILES | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)NCCCN(C)C)C |
| InChIKey | VLBRNOPWGXMNBE-FUHIMQAGSA-N |
Product Overview
N-(3-Dimethylaminopropyl)benzylpenicillinamide (CAS 105603-45-0), with molecular formula C21H30N4O3S and molecular weight 418.20 g/mol. IUPAC: (2S,5R,6R)-N-[3-(dimethylamino)propyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.
Chemical Property Profile of N-(3-Dimethylaminopropyl)benzylpenicillinamide
Property Insights of N-(3-Dimethylaminopropyl)benzylpenicillinamide
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(3-Dimethylaminopropyl)benzylpenicillinamide. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(3-Dimethylaminopropyl)benzylpenicillinamide. Following Lipinski's Rule of Five, N-(3-Dimethylaminopropyl)benzylpenicillinamide has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of N-(3-Dimethylaminopropyl)benzylpenicillinamide?
The CAS number of N-(3-Dimethylaminopropyl)benzylpenicillinamide is 105603-45-0.
What is the molecular formula of N-(3-Dimethylaminopropyl)benzylpenicillinamide?
The molecular formula of N-(3-Dimethylaminopropyl)benzylpenicillinamide is C21H30N4O3S.
What is the molecular weight of N-(3-Dimethylaminopropyl)benzylpenicillinamide?
The molecular weight of N-(3-Dimethylaminopropyl)benzylpenicillinamide is 418.20 g/mol.
Where can I buy N-(3-Dimethylaminopropyl)benzylpenicillinamide?
You can request a quote for N-(3-Dimethylaminopropyl)benzylpenicillinamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(3-Dimethylaminopropyl)benzylpenicillinamide?
Yes, KEHONG BIO provides custom synthesis services for N-(3-Dimethylaminopropyl)benzylpenicillinamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.