Azapeptide-based compound 49
TL;DR: Azapeptide-based compound 49 (CAS 220440-89-1) is a chemical compound with molecular formula C45H61F3N8O12 and molecular weight 962.44 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)-2-[[[(1S)-1-phenylethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Also Known As: Azapeptide-based compound 49, (4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-{[(2S)-1-{(2S,4R)-4-(benzyloxy)-2-[2-{[(1S)-1-phenylethyl]carbamoyl}-2-(2,2,2-trifluoroethyl)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)-2-[[[(1S)-1-phenylethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-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)-2-[[[(1S)-1-phenylethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-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-[({[(1S)-1-phenylethyl]carbamoyl}(2,2,2-trifluoroethyl)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 | C45H61F3N8O12 |
|---|---|
| Molecular Weight | 962.44 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 282.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 23 |
| Exact Mass | 962.4361 |
| Heavy Atoms | 68 |
| Complexity | 1760.0 |
Chemical Identifiers
| CAS Number | 220440-89-1 |
|---|---|
| SMILES | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NN(CC(F)(F)F)C(=O)N[C@@H](C)C2=CC=CC=C2)OCC3=CC=CC=C3)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C |
| InChIKey | BWWAUBIBIRFGIH-OKIAJNCWSA-N |
Product Overview
Azapeptide-based compound 49 (CAS 220440-89-1), with molecular formula C45H61F3N8O12 and molecular weight 962.44 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)-2-[[[(1S)-1-phenylethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
Chemical Property Profile of Azapeptide-based compound 49
Property Insights of Azapeptide-based compound 49
The XLogP value of 3.1 indicates that Azapeptide-based compound 49 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 282.0 Ų indicates high polarity, suggesting Azapeptide-based compound 49 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Azapeptide-based compound 49 has 8 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 49?
The CAS number of Azapeptide-based compound 49 is 220440-89-1.
What is the molecular formula of Azapeptide-based compound 49?
The molecular formula of Azapeptide-based compound 49 is C45H61F3N8O12.
What is the molecular weight of Azapeptide-based compound 49?
The molecular weight of Azapeptide-based compound 49 is 962.44 g/mol.
Where can I buy Azapeptide-based compound 49?
You can request a quote for Azapeptide-based compound 49 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 49?
Yes, KEHONG BIO provides custom synthesis services for Azapeptide-based compound 49 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.