(2S)-2-[(5-ethanesulfonamido-1-methyl-2-phenyl-1H-1,3-benzodiazol-7-yl)formamido]-3-methylbutanamide

• ChemBase ID: 399668
• Molecular Formular: C22H27N5O4S
• Molecular Mass: 457.54588
• Monoisotopic Mass: 457.17837537
• SMILES: n1(c(nc2c1c(C(=O)N[C@H](C(=O)N)C(C)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N[C@H](C(=O)N)C(C)C)C)c1ccccc1
• InChI: InChI=1S/C22H27N5O4S/c1-5-32(30,31)26-15-11-16(22(29)25-18(13(2)3)20(23)28)19-17(12-15)24-21(27(19)4)14-9-7-6-8-10-14/h6-13,18,26H,5H2,1-4H3,(H2,23,28)(H,25,29)/t18-/m0/s1
• InChIKey: QOWBPCUYPDLBAO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-ethanesulfonamido-1-methyl-2-phenyl-1H-1,3-benzodiazol-7-yl)formamido]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-[(6-ethanesulfonamido-3-methyl-2-phenyl-1,3-benzodiazol-4-yl)formamido]-3-methylbutanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-5-[(ethylsulfonyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5038812
• LogD (pH = 7.4): 1.5584592
• Log P: 1.5917032
• Molar Refractivity: 131.8938 cm^3
• Polarizability: 48.910957 Å^3
• Polar Surface Area: 136.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.88
• LOG S: -3.55
• Polar Surface Area: 136.18 Å^2
• Rotatable Bonds: 5