(2S)-N-[(2S,4S,5S)-5-(dibenzylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

• ChemBase ID: 166866
• Molecular Formular: C41H50N4O3
• Molecular Mass: 646.8607
• Monoisotopic Mass: 646.38829148
• SMILES: [C@@H]([C@H](C[C@@H](NC(=O)[C@@H](N1C(=O)NCCC1)C(C)C)Cc1ccccc1)O)(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O[C@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C
• InChI: InChI=1S/C41H50N4O3/c1-31(2)39(45-25-15-24-42-41(45)48)40(47)43-36(26-32-16-7-3-8-17-32)28-38(46)37(27-33-18-9-4-10-19-33)44(29-34-20-11-5-12-21-34)30-35-22-13-6-14-23-35/h3-14,16-23,31,36-39,46H,15,24-30H2,1-2H3,(H,42,48)(H,43,47)/t36-,37-,38-,39-/m0/s1
• InChIKey: UBGZSNXVLPIOGP-GTKRZRNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2S,4S,5S)-5-(dibenzylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
• IUPAC Traditional name: (2S)-N-[(2S,4S,5S)-5-(dibenzylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
• Synonyms: (αS)-N-[(1S,3S,4S)-4-[Bis(phenylmethyl)amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetamide; (S)-N-[(2S,4S,5S)-5-(Dibenzylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide

Database IDs

• CAS Number: 192726-04-8
• PubChem SID: 162260999
• PubChem CID: 11479278

CALCULATED PROPERTIES

• Acid pKa: 13.881073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2789805
• LogD (pH = 7.4): 4.733822
• Log P: 6.589624
• Molar Refractivity: 193.1699 cm^3
• Polarizability: 75.34706 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: White Solid