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

• ChemBase ID: 219670
• Molecular Formular: C24H27N5O3S
• Molecular Mass: 465.56788
• Monoisotopic Mass: 465.18346075
• SMILES: N1(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CCSC)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H27N5O3S/c1-33-13-11-20(23(31)25-12-10-16-14-26-18-7-3-2-6-17(16)18)28-24(32)29-15-22(30)27-19-8-4-5-9-21(19)29/h2-9,14,20,26H,10-13,15H2,1H3,(H,25,31)(H,27,30)(H,28,32)/t20-/m0/s1
• InChIKey: PCZOMPQRMAQGTK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275580
• PubChem CID: 16409561

CALCULATED PROPERTIES

• Acid pKa: 12.288263
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.130998
• LogD (pH = 7.4): 2.1309927
• Log P: 2.130998
• Molar Refractivity: 130.7544 cm^3
• Polarizability: 50.604145 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds