(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 562100
• Molecular Formular: C28H28N4OS
• Molecular Mass: 468.61312
• Monoisotopic Mass: 468.19838254
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(c2ccccc2)cc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C28H28N4OS/c33-27(29-22-14-15-22)26-16-23(34-28-30-24-8-4-5-9-25(24)31-28)18-32(26)17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-13,22-23,26H,14-18H2,(H,29,33)(H,30,31)/t23-,26-/m0/s1
• InChIKey: CGEUXIVNSSOJCS-OZXSUGGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(4-biphenylylmethyl)-N-cyclopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.436165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8798773
• LogD (pH = 7.4): 4.6271057
• Log P: 5.197244
• Molar Refractivity: 137.4706 cm^3
• Polarizability: 56.207455 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.6
• LOG S: -6.45
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7