Azapeptide-based compound 39
TL;DR: Azapeptide-based compound 39 (CAS 220440-98-2) is a chemical compound with molecular formula C41H62N12O12 and molecular weight 914.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[propyl-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]carbamoyl]amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Also Known As: Azapeptide-based compound 39, (4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-({(2S)-1-[(2S,4R)-4-(benzyloxy)-2-(2-propyl-2-{[(1S)-1-(2H-tetrazol-5-yl)ethyl]carbamoyl}hydrazine-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}amino)-3-methyl-1-oxopentan-2-yl]amino}-5-oxopentanoic acid, (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[propyl-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]carbamoyl]amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid, (4R)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[propyl-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]carbamoyl]amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid, (4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-{[propyl({[(1S)-1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]carbamoyl})amino]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(3S)-3-acetamido-3-formamidopropanoic acid]butanoic acid
| Molecular Formula | C41H62N12O12 |
|---|---|
| Molecular Weight | 914.46 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 336.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 24 |
| Exact Mass | 914.461 |
| Heavy Atoms | 65 |
| Complexity | 1670.0 |
Chemical Identifiers
| CAS Number | 220440-98-2 |
|---|---|
| SMILES | CCCN(C(=O)N[C@@H](C)C1=NNN=N1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3 |
| InChIKey | SDFIBSSAECGDIK-CCUZWLCDSA-N |
Product Overview
Azapeptide-based compound 39 (CAS 220440-98-2), with molecular formula C41H62N12O12 and molecular weight 914.46 g/mol. IUPAC: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[propyl-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]carbamoyl]amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
Chemical Property Profile of Azapeptide-based compound 39
Property Insights of Azapeptide-based compound 39
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Azapeptide-based compound 39. The TPSA of 336.0 Ų indicates high polarity, suggesting Azapeptide-based compound 39 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Azapeptide-based compound 39 has 9 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Azapeptide-based compound 39?
The CAS number of Azapeptide-based compound 39 is 220440-98-2.
What is the molecular formula of Azapeptide-based compound 39?
The molecular formula of Azapeptide-based compound 39 is C41H62N12O12.
What is the molecular weight of Azapeptide-based compound 39?
The molecular weight of Azapeptide-based compound 39 is 914.46 g/mol.
Where can I buy Azapeptide-based compound 39?
You can request a quote for Azapeptide-based compound 39 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Azapeptide-based compound 39?
Yes, KEHONG BIO provides custom synthesis services for Azapeptide-based compound 39 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.