2-[2-(2-imino-1,3-diazinan-4-yl)-2-{[(4-methyl-1-oxopentan-2-yl)carbamoyl]amino}acetamido]-N-(1-oxopropan-2-yl)pentanediamide

• ChemBase ID: 103792
• Molecular Formular: C21H36N8O6
• Molecular Mass: 496.56054
• Monoisotopic Mass: 496.27578091
• SMILES: CC(C)CC(NC(=O)NC(C1CCNC(=N)N1)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O)C=O
• Canonical SMILES: O=CC(NC(=O)NC(C1CCNC(=N)N1)C(=O)NC(C(=O)NC(C=O)C)CCC(=O)N)CC(C)C
• InChI: InChI=1S/C21H36N8O6/c1-11(2)8-13(10-31)26-21(35)29-17(14-6-7-24-20(23)28-14)19(34)27-15(4-5-16(22)32)18(33)25-12(3)9-30/h9-15,17H,4-8H2,1-3H3,(H2,22,32)(H,25,33)(H,27,34)(H3,23,24,28)(H2,26,29,35)
• InChIKey: LAAPTJZMTVJGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-imino-1,3-diazinan-4-yl)-2-{[(4-methyl-1-oxopentan-2-yl)carbamoyl]amino}acetamido]-N-(1-oxopropan-2-yl)pentanediamide
• IUPAC Traditional name: 2-[2-(2-imino-1,3-diazinan-4-yl)-2-{[(4-methyl-1-oxopentan-2-yl)carbamoyl]amino}acetamido]-N-(1-oxopropan-2-yl)pentanediamide
• Synonyms: (2S)-2-[(4S)-2-Amino-1,4,5,6-tetrahydro4-pyrimidinyl]-N-[[[(1S)-1-carboxy-3-methylbutyl]amino]carbonyl]glycyl-N1-[(1S)-1-methyl-2-oxoethyl-L-glutamamide; ELASTATINAL

Database IDs

• CAS Number: 51798-45-9
• EC Number: 257-426-7
• PubChem SID: 162090440
• PubChem CID: 21876258

CALCULATED PROPERTIES

• Acid pKa: 12.269765
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -5.796349
• LogD (pH = 7.4): -5.78846
• Log P: -3.674477
• Molar Refractivity: 134.3802 cm^3
• Polarizability: 48.027554 Å^3
• Polar Surface Area: 224.47 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: LZ9600000

Product Information

• Purity: 50%

DETAILS

MP Biomedicals - 02152847

Source/Species: Microbial
Purity: 50%.
Inhibitor for elastase.

REFERENCES

• Kobayashi, T., et al., Biol. Pharm. Bull., 21: 775 (1998).