(2R)-2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-methylpentanamide

• ChemBase ID: 493113
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)[C@@H](CC(C)C)N)C
• Canonical SMILES: CC(C[C@H](C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C)N)C
• InChI: InChI=1S/C16H24N4O2/c1-10(2)7-12(17)15(21)18-9-11-5-6-13-14(8-11)20(4)16(22)19(13)3/h5-6,8,10,12H,7,9,17H2,1-4H3,(H,18,21)/t12-/m1/s1
• InChIKey: TVYDYDWNEVWTDJ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-4-methylpentanamide
• Synonyms: N~1~-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-D-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.600372
• LogD (pH = 7.4): 0.012433236
• Log P: 1.0787678
• Molar Refractivity: 85.671 cm^3
• Polarizability: 33.066357 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -2.31
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 5