(2R)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid

Base Information

• Chemical Name: (2R)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid
• CAS No.: 9076-44-2
• Molecular Formula: C92H121N21O18
• Molecular Weight: 607.7005
• European Community (EC) Number: 618-642-0
• Metabolomics Workbench ID: 69648
• Pharos Ligand ID: 12VC8JTB6LRL
• Mol file: 9076-44-2.mol

Synonyms:chymostatin

Chemical Property of (2R)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid

Chemical Property:

• Appearance/Colour: White to yellowish powder
• Melting Point: 276-278℃
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 201.61000
• Density: 1.34 g/cm³
• LogP: 2.62450
• Storage Temp.: −20°C
• Solubility.: DMSO: 10 mM Stock solutions stable for months at −20
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 15
• Exact Mass: 607.31183205
• Heavy Atom Count: 44
• Complexity: 1010

Purity/Quality:

98%,99%, ^*data from raw suppliers

Chymostatin ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25-36-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O
• Isomeric SMILES: CC(C)C[C@@H](C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)[C@H](C2CCN=C(N2)N)NC(=O)N[C@H](CC3=CC=CC=C3)C(=O)O
• Description: Chymostatin is a bioactive peptide of microbial origin that acts as a protease inhibitor with selectivity for chymotryptase-like serine proteases. It potently inhibits chymotrypsin and chymase (Ki = 9.36 and 13.1 nM, respectively) while less effectively blocking the activity of cathepsins, papain, and leukocyte elastase. It is without effect on trypsin, thrombin, plasmin, pepsin, and kallikrein.
• Uses: Chymostatin has been used in a study that determined that molecular calculations are useful for evaluating the interactions between ligands, including inhibitors and homologous enzymes, in docking models. Chymostatin has also been used in a study to investigate the norovirus protease as an attractive target for antiviral drug development. Chymostatin is a specific inhibitor of α-, β-, γ-, and δ-chymotrypsin.