(2S)-2-amino-3-(1H-indol-3-yl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase ID: 827948
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: N[C@H](C(=O)NCc1[nH]c2c(n1)c(C)ccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N5O/c1-12-5-4-8-17-19(12)25-18(24-17)11-23-20(26)15(21)9-13-10-22-16-7-3-2-6-14(13)16/h2-8,10,15,22H,9,11,21H2,1H3,(H,23,26)(H,24,25)/t15-/m0/s1
• InChIKey: FOEQWRXFZDZOLC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-indol-3-yl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(1H-indol-3-yl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• Synonyms: N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-L-tryptophanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974481
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.39844882
• LogD (pH = 7.4): 1.523382
• Log P: 2.1904297
• Molar Refractivity: 100.813 cm^3
• Polarizability: 41.368248 Å^3
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.39
• LOG S: -4.88
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 5