(2S)-3-(1H-indol-3-yl)-2-[(2S)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]-3-phenylpropanamido]propanoic acid

• ChemBase ID: 215831
• Molecular Formular: C29H27N5O5
• Molecular Mass: 525.55518
• Monoisotopic Mass: 525.20121899
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C29H27N5O5/c35-26-17-34(25-13-7-6-12-22(25)31-26)29(39)33-23(14-18-8-2-1-3-9-18)27(36)32-24(28(37)38)15-19-16-30-21-11-5-4-10-20(19)21/h1-13,16,23-24,30H,14-15,17H2,(H,31,35)(H,32,36)(H,33,39)(H,37,38)/t23-,24-/m0/s1
• InChIKey: SNLRJQAMDJQTCX-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271741
• PubChem CID: 16406372

CALCULATED PROPERTIES

• Acid pKa: 3.7996387
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.1232908
• LogD (pH = 7.4): -0.43671843
• Log P: 2.8258355
• Molar Refractivity: 144.1146 cm^3
• Polarizability: 55.813446 Å^3
• Polar Surface Area: 143.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds