Emd 56133
TL;DR: Emd 56133 (CAS 126722-78-9) is a chemical compound with molecular formula C47H72N10O13 and molecular weight 984.53 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-amino-N-[(2S)-1-[[3-[[(4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]-[(2S,3S)-2-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methylpentanoyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
Also Known As: Emd 56133, 5-(trifluoromethyl)-1,3-benzoxazole, 5-(4-Aminopiperidyl-1-carbonyl)-L-2,6-phenylalanyl-beta-alanyl-(4S-amino-3S-hydroxy-5-cyclohexyl)-pentancarbonyl-L-isoleucyl-aminomethyl-4-amino-2-methylpyrimidine citrate, 5-(4-Aminopiperidyl-1-carbonyl)-L-2,6-phe-beta-ala-(4S-amino-3S-hydroxy-5-cyclohexyl)-pentancarbonyl-L-ile-aminomethyl-4-amino-2-methylpyrimidine citrate, (S-(R*,R*))-N-(1-((((4-Amino-2-methyl-5-pyrimidinyl)methyl)amino)carbonyl)-2-methylbutyl)-4-((N-(N-((4-amino-1-piperidinyl)carbonyl)-L-phenylalanyl)-beta-alanyl)amino)-5-cyclohexyl-2,4,5-trideoxy-L-threo-pentonamide
| Molecular Formula | C47H72N10O13 |
|---|---|
| Molecular Weight | 984.53 g/mol |
| LogP | 0.80382 |
| Topological Polar Surface Area | 384.12 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 23 |
| Exact Mass | 984.528 |
| Heavy Atoms | 70 |
| Complexity | 2066.968 |
Chemical Identifiers
| CAS Number | 126722-78-9 |
|---|---|
| SMILES | CC[C@H](C)[C@@H](C(=O)N(C(=O)CCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N2CCC(CC2)N)C(=O)CC([C@H](CC3CCCCC3)N)O)NCC4=CN=C(N=C4N)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
Product Overview
Emd 56133 (CAS 126722-78-9), with molecular formula C47H72N10O13 and molecular weight 984.53 g/mol. IUPAC: 4-amino-N-[(2S)-1-[[3-[[(4S)-4-amino-5-cyclohexyl-3-hydroxypentanoyl]-[(2S,3S)-2-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methylpentanoyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
Chemical Property Profile of Emd 56133
Property Insights of Emd 56133
The XLogP value of 0.80382 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Emd 56133. The TPSA of 384.12 Ų indicates high polarity, suggesting Emd 56133 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Emd 56133 has 11 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Emd 56133?
The CAS number of Emd 56133 is 126722-78-9.
What is the molecular formula of Emd 56133?
The molecular formula of Emd 56133 is C47H72N10O13.
What is the molecular weight of Emd 56133?
The molecular weight of Emd 56133 is 984.53 g/mol.
Where can I buy Emd 56133?
You can request a quote for Emd 56133 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Emd 56133?
Yes, KEHONG BIO provides custom synthesis services for Emd 56133 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.