benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-{[(2S)-2-formamido-4-methyl(5,5,5-2H3)pentanoyl]oxy}hexadecanoate

• ChemBase ID: 161612
• Molecular Formular: C43H67NO6
• Molecular Mass: 693.99518
• Monoisotopic Mass: 693.49683887
• SMILES: C(CCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1)OC(=O)[C@H](CC(C)C)NC=O)C
• Canonical SMILES: CCCCCC[C@H](C(=O)OCc1ccccc1)[C@H](C[C@@H](OC(=O)[C@H](CC(C)C)NC=O)CCCCCCCCCCC)OCc1ccccc1
• InChI: InChI=1S/C43H67NO6/c1-5-7-9-11-12-13-14-15-22-28-38(50-43(47)40(44-34-45)30-35(3)4)31-41(48-32-36-24-18-16-19-25-36)39(29-23-10-8-6-2)42(46)49-33-37-26-20-17-21-27-37/h16-21,24-27,34-35,38-41H,5-15,22-23,28-33H2,1-4H3,(H,44,45)/t38-,39-,40-,41-/m0/s1
• InChIKey: HMNGAQOBCXEHEF-MFDNGWNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-{[(2S)-2-formamido-4-methyl(5,5,5-^2H₃)pentanoyl]oxy}hexadecanoate
• IUPAC Traditional name: benzyl (2S,3S,5S)-3-(benzyloxy)-2-hexyl-5-{[(2S)-2-formamido-4-methyl(5,5,5-^2H₃)pentanoyl]oxy}hexadecanoate
• Synonyms: N-Formyl-L-leucine (1S)-1-[(2S,3S)-2-(Phenylmethoxy)-3-[(phenylmethoxy)carbonyl]nonyl]dodecyl Ester-d3; Benzyl (2S,3S,5S)-2-Hexyl-3-benzyloxy-5-[[(S)-2-(formylamino)-4-(methyl-d3)-pentanoyl]oxy]hexadecanoate

Database IDs

• CAS Number: 1356931-00-4
• PubChem SID: 162255747
• PubChem CID: 46780741

CALCULATED PROPERTIES

• Acid pKa: 12.601986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 11.680073
• LogD (pH = 7.4): 11.680071
• Log P: 11.680074
• Molar Refractivity: 202.182 cm^3
• Polarizability: 80.44588 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colourless Oil