methyl (2S)-2-{[5-amino-2-ethyl-1-(3-methoxypropyl)-1H-1,3-benzodiazol-7-yl]formamido}-3-methylbutanoate

• ChemBase ID: 452865
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C20H30N4O4/c1-6-16-22-15-11-13(21)10-14(18(15)24(16)8-7-9-27-4)19(25)23-17(12(2)3)20(26)28-5/h10-12,17H,6-9,21H2,1-5H3,(H,23,25)/t17-/m0/s1
• InChIKey: XXCKJMURHUHCCP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-amino-2-ethyl-1-(3-methoxypropyl)-1H-1,3-benzodiazol-7-yl]formamido}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[6-amino-2-ethyl-3-(3-methoxypropyl)-1,3-benzodiazol-4-yl]formamido}-3-methylbutanoate
• Synonyms: methyl N-{[5-amino-2-ethyl-1-(3-methoxypropyl)-1H-benzimidazol-7-yl]carbonyl}-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6030251
• LogD (pH = 7.4): 1.5646926
• Log P: 1.6452922
• Molar Refractivity: 107.8604 cm^3
• Polarizability: 42.020405 Å^3
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.66
• LOG S: -4.08
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 6