L-2-(2-Amino-1,4,5,6-tetrahydro-4-pyrimidinyl)-N-(((alpha-carboxyphenethyl)amino)carbonyl)glycyl-N-(alpha-formylphenethyl)-L-leucinamide, stereoisomer
Basic information
- CAS
51759-76-3- Standard SMILES
CC(C)CC(NC(=O)C(NC(=O)NC(Cc1ccccc1)C(=O)O)C1CCN=C(N)N1)C(=O)NC(C=O)Cc1ccccc1- InChIKey
MRXDGVXSWIXTQL-UHFFFAOYSA-N- Molecular formula
- C31H41N7O6
- Average molar mass
- 607.7 g/mol
- Monoisotopic mass
- 607.31183203
Names & identifiers
- Preferred name
- L-2-(2-Amino-1,4,5,6-tetrahydro-4-pyrimidinyl)-N-(((alpha-carboxyphenethyl)amino)carbonyl)glycyl-N-(alpha-formylphenethyl)-L-leucinamide, stereoisomer
- IUPAC
- 2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid
- English name
- L-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl)-N-[[(alpha-carboxyphenethyl)amino]carbonyl]glycyl-N-(alpha-formylphenethyl)-L-leucinamide, stereoisomer
- Molecular formula
- C31H41N7O6
- Molecular weight
- 607.7
Names & synonyms
51759-76-3EINECS 257-382-9L-2-(2-Amino-1,4,5,6-tetrahydro-4-pyrimidinyl)-N-(((alpha-carboxyphenethyl)amino)carbonyl)glycyl-N-(alpha-formylphenethyl)-L-leucinamide, stereoisomerL-2-(2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl)-N-[[(alpha-carboxyphenethyl)amino]carbonyl]glycyl-N-(alpha-formylphenethyl)-L-leucinamide, stereoisomerRefChem:350541257-382-92-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acidC31H41N7O6ICY-4063Chymostatin (0.5 mg vial)n-{[1-(2-amino-3,4,5,6-tetrahydropyrimidin-4-yl)-2-({4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl}amino)-2-oxoethyl]carbamoyl}phenylalanineSCHEMBL14029469
Show more names
Chymostatin A2-[(2-Amino-1,4,5,6-tetrahydropyrimidin)-4-yl]-N-[[(1-carboxy-2-phenylethyl)amino]carbonyl]-L-Gly-N-(1-formyl-2-phenylethyl)-L-Leu-NH2
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 204 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 3.75 · 3.75±0.10(Predicted)
- FDA UNII
- 2 AD63F3M · CU2AD63F3M
Chemistry & industry
Applications
UsesChymostatin A is a subtype of chymostatin characterized by a leucine residue. Chymostatin inhibits chymotrypsin, papain, and other serine/cysteine endopeptidases[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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