N-[-N-alpha-Carbonyl-cpd-Gln-Ala-al]-Leu
Basic information
- CAS
51798-45-9- Standard SMILES
CC(C)C[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C=O)[C@@H]1CCN=C(N)N1)C(=O)O- InChIKey
IJWCGVPEDDQUDE-YGJAXBLXSA-N- Molecular formula
- C21H36N8O7
- Average molar mass
- 512.6 g/mol
- Monoisotopic mass
- 512.27069552
Overview
See also: Elastatinal (preferred).
Names & identifiers
- Preferred name
- N-[-N-alpha-Carbonyl-cpd-Gln-Ala-al]-Leu
- IUPAC
- (2S)-2-[[(1S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(2S)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-4-methylpentanoic acid
- English name
- ELASTATINAL
- Molecular formula
- C21H36N8O7
- Molecular weight
- 512.56
Names & synonyms
C21H36N8O7orb1705810SCHEMBL18328634IEL-4064N-[-N-alpha-Carbonyl-cpd-Gln-Ala-al]-LeuG91284F980763Q27283230(((S)-2-(((S)-5-Amino-1,5-dioxo-1-(((S)-1-oxopropan-2-yl)amino)pentan-2-yl)amino)-1-((S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl)-2-oxoethyl)carbamoyl)-L-leucine(2S)-2-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-1-methyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxo-ethyl]carbamoylamino]-4-methyl-pentanoic acidN[(S)-1-Carboxyisopentyl]carbamoyl-a-[2-iminohexahydro-4(S)-pyrimidyl-(S)-glycl-(S)-glutaminyl-(S)-alaninalELASTATINAL
Show more names
AIDS-006470Leu-co-cpd-Gln-Ala-hELASTATINAL USP/EP/BPElastatinal, elastase inhibitorelastatinal from microbial sourcel-glutamamide,l-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl-n-(((1-carboxy-3-mN-[(S)-1-CARBOXYISOPENTYL]CARBAMOYL-ALPHA-[2-IMINOHEXAHYDRO-4(S)-PYRIMIDYL-(S)-GLYCYL-(S)-GLUTAMINYL-(S)-ALANINAL]
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 14
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 863
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- solubility
- 2 O: · H2O: 20 mg/mL, clear, yellow
- form
- Yellow solid.
- color
- off-white
- biological source
- microbial
- Water Solubility
- 20 mg/mL, · water: 20mg/mL, clear, faintly yellow to yellow
- BRN
- 873543 · 873543
- Stability
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or distilled water may be stored at -20°C for up to 1 month.
- InChIKey
- IJWCGVPEDDQUDE-YGJAXBLXSA-N
- SMILES
- [H]C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)N[C@@H](CC(C)C)C(O)=O)[C@]1([H])CCNC(=N)N1
- FDA UNII
- 4 Y75DOA7 · LX4Y75DOA7
- UNSPSC Code
- 12352202 · 12352202
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- LZ9600000
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
DescriptionElastatinal is a potent inhibitor of pancreatic elastase (Ki = 240 nM) that is produced by various species of Actinomycetes. It more strongly inhibits pancreatic elastase versus the leukocyte-derived enzyme. Elastatinal reduces electrophoretic mobilities of 2A proteinases from poliovirus and human rhinovirus 14 in a dose-dependent manner, indicating substrate recognition by 2A proteinases is similar to that of pancreatic elastases. It can also inhibit elastase-like protease collagenolytic protease from C. maenas digestive glands.
UsesElastatinal is an elastase inhibitor.
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