6-amino-2-{2-[3-phenyl-2-(pyrrolidin-2-ylformamido)propanamido]acetamido}hexanoic acid; acetic acid

• ChemBase ID: 103880
• Molecular Formular: C24H37N5O7
• Molecular Mass: 507.57988
• Monoisotopic Mass: 507.26929855
• SMILES: CC(=O)O.NCCCCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1)C(=O)O
• Canonical SMILES: CC(=O)O.NCCCCC(C(=O)O)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1
• InChI: InChI=1S/C22H33N5O5.C2H4O2/c23-11-5-4-9-17(22(31)32)26-19(28)14-25-20(29)18(13-15-7-2-1-3-8-15)27-21(30)16-10-6-12-24-16;1-2(3)4/h1-3,7-8,16-18,24H,4-6,9-14,23H2,(H,25,29)(H,26,28)(H,27,30)(H,31,32);1H3,(H,3,4)
• InChIKey: CNOCCUPPTCYBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-{2-[3-phenyl-2-(pyrrolidin-2-ylformamido)propanamido]acetamido}hexanoic acid; acetic acid
• IUPAC Traditional name: 6-amino-2-{2-[3-phenyl-2-(pyrrolidin-2-ylformamido)propanamido]acetamido}hexanoic acid; acetic acid
• Synonyms: PROLINE-PHENYLALANINE-GLYCINE-LYSINE; PRO-PHE-GLY-LYS

Database IDs

• CAS Number: 104180-29-2
• PubChem SID: 162091466
• PubChem CID: 44134907

CALCULATED PROPERTIES

• Acid pKa: 3.5204165
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -6.182644
• LogD (pH = 7.4): -5.045777
• Log P: -3.2849212
• Molar Refractivity: 117.3938 cm^3
• Polarizability: 46.309826 Å^3
• Polar Surface Area: 162.65 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02153168

Acetate Salt

REFERENCES

• Hochschwendener, S.M. and Laursen, R.A., J. Biol. Chem., 256: 11166 (1981).