Emd 55450
TL;DR: Emd 55450 (CAS 126657-82-7) is a chemical compound with molecular formula C49H71N9O8 and molecular weight 913.54254 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzyl N-[6-[[(2S)-1-[[2-[[(2S,3S)-5-[[(2S,3S)-1-[(3-amino-5,6-dimethylpyrazin-2-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate
Also Known As: Emd 55450, Brassicanal B, benzyl N-[6-[[(2S)-1-[[2-[[(2S,3S)-5-[[(2S,3S)-1-[(3-amino-5,6-dimethylpyrazin-2-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate, benzyl ((4S,8S,9S,15S)-1-(3-amino-5,6-dimethylpyrazin-2-yl)-15-benzyl-4-((S)-sec-butyl)-9-(cyclohexylmethyl)-8-hydroxy-3,6,11,14,17-pentaoxo-2,5,10,13,16-pentaazadocosan-22-yl)carbamate, L-threo-Pentonamide, N-(1-((((3-amino-5,6-dimethylpyrazinyl)methyl)amino)carbonyl)-2-methylbutyl)-5-cyclohexyl-2,4,5-trideoxy-4-((N-(N-(1-oxo-6-(((phenylmethoxy)carbonyl)amino)hexyl)-L-phenylalanyl)glycyl)amino)-, (S-(R*,R*))-
Technical Specifications
| Molecular Formula | C49H71N9O8 |
| Molecular Weight | 913.54254 g/mol |
| XLogP | 5.7 |
| Topological Polar Surface Area (TPSA) | 256.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 27 |
| Exact Mass | 913.54254 Da |
| Heavy Atoms | 66 |
| Complexity | 1490.0 |
| SMILES | CC[C@H](C)[C@@H](C(=O)NCC1=NC(=C(N=C1N)C)C)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CCCCCNC(=O)OCC4=CC=CC=C4)O |
| InChIKey | HHGJXWXMIPQAKO-XJSDINBQSA-N |
Chemical Property Profile of Emd 55450
Property Insights of Emd 55450
The XLogP value of 5.7 indicates that Emd 55450 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 256.0 Ų indicates high polarity, suggesting Emd 55450 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Emd 55450 has 8 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Emd 55450?
The CAS number of Emd 55450 is 126657-82-7.
What is the molecular formula of Emd 55450?
The molecular formula of Emd 55450 is C49H71N9O8.
What is the molecular weight of Emd 55450?
The molecular weight of Emd 55450 is 913.54254 g/mol.
Where can I buy Emd 55450?
You can request a quote for Emd 55450 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Emd 55450?
Yes, CoreyChem provides custom synthesis services for Emd 55450 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.