benzyl (2S)-6-{[(5S)-6-(benzyloxy)-5-{[(benzyloxy)carbonyl]amino}-6-oxohexyl]amino}-2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 167016
• Molecular Formular: C42H49N3O8
• Molecular Mass: 723.85376
• Monoisotopic Mass: 723.35196554
• SMILES: C(NCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)CCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)OCc1ccccc1)CCCCNCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C42H49N3O8/c46-39(50-29-33-17-5-1-6-18-33)37(44-41(48)52-31-35-21-9-3-10-22-35)25-13-15-27-43-28-16-14-26-38(40(47)51-30-34-19-7-2-8-20-34)45-42(49)53-32-36-23-11-4-12-24-36/h1-12,17-24,37-38,43H,13-16,25-32H2,(H,44,48)(H,45,49)/t37-,38-/m0/s1
• InChIKey: MTHOMPAMWLZYCO-UWXQCODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-6-{[(5S)-6-(benzyloxy)-5-{[(benzyloxy)carbonyl]amino}-6-oxohexyl]amino}-2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: benzyl (2S)-6-{[(5S)-6-(benzyloxy)-5-{[(benzyloxy)carbonyl]amino}-6-oxohexyl]amino}-2-{[(benzyloxy)carbonyl]amino}hexanoate
• Synonyms: N,N'-Dicarbobenzyloxy-Lysinonorleucine Dibenzylester

Database IDs

• PubChem SID: 162261149
• PubChem CID: 46781249

CALCULATED PROPERTIES

• Acid pKa: 13.247209
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.464997
• LogD (pH = 7.4): 4.711229
• Log P: 7.702771
• Molar Refractivity: 200.5982 cm^3
• Polarizability: 79.103905 Å^3
• Polar Surface Area: 141.29 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Yellow Oil