(2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamide

• ChemBase ID: 216254
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: N1(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C24H27N5O3/c1-15(2)22(23(31)25-12-11-16-13-26-18-8-4-3-7-17(16)18)28-24(32)29-14-21(30)27-19-9-5-6-10-20(19)29/h3-10,13,15,22,26H,11-12,14H2,1-2H3,(H,25,31)(H,27,30)(H,28,32)/t22-/m0/s1
• InChIKey: NECKCAQRKTUACT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamide
• IUPAC Traditional name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)butanamide

Database IDs

• PubChem SID: 164272164
• PubChem CID: 16406661

CALCULATED PROPERTIES

• Acid pKa: 12.2882805
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3670647
• LogD (pH = 7.4): 2.3670595
• Log P: 2.3670647
• Molar Refractivity: 122.6613 cm^3
• Polarizability: 47.543285 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds