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

• ChemBase ID: 218900
• Molecular Formular: C28H27N5O3
• Molecular Mass: 481.54568
• Monoisotopic Mass: 481.21138975
• SMILES: N1(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H27N5O3/c34-26-18-33(25-13-7-6-12-23(25)31-26)28(36)32-24(16-19-8-2-1-3-9-19)27(35)29-15-14-20-17-30-22-11-5-4-10-21(20)22/h1-13,17,24,30H,14-16,18H2,(H,29,35)(H,31,34)(H,32,36)/t24-/m0/s1
• InChIKey: RRPPNDTZAUTCBW-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274810
• PubChem CID: 16408840

CALCULATED PROPERTIES

• Acid pKa: 12.288262
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 3.1358957
• LogD (pH = 7.4): 3.1358905
• Log P: 3.135896
• Molar Refractivity: 138.2847 cm^3
• Polarizability: 53.458824 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds