N-(3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}phenyl)pentanamide

• ChemBase ID: 381172
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)c1cc(NC(=O)CCCC)ccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-2-3-12-19(25)23-17-11-7-10-16(14-17)21(27)24-18(20(22)26)13-15-8-5-4-6-9-15/h4-11,14,18H,2-3,12-13H2,1H3,(H2,22,26)(H,23,25)(H,24,27)/t18-/m0/s1
• InChIKey: KKEFUQPZENDBEB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}phenyl)pentanamide
• IUPAC Traditional name: N-(3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}phenyl)pentanamide
• Synonyms: N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-3-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.768955
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.771077
• LogD (pH = 7.4): 2.771077
• Log P: 2.771077
• Molar Refractivity: 105.7447 cm^3
• Polarizability: 39.891277 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.37
• LOG S: -3.9
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 9