(2S)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanamido]propanoic acid

• ChemBase ID: 216541
• Molecular Formular: C28H33N5O5
• Molecular Mass: 519.59212
• Monoisotopic Mass: 519.24816918
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C28H33N5O5/c1-15(2)23(25(34)31-21(27(36)37)13-17-14-29-19-10-6-5-9-18(17)19)32-28(38)33-22-12-8-7-11-20(22)30-26(35)24(33)16(3)4/h5-12,14-16,21,23-24,29H,13H2,1-4H3,(H,30,35)(H,31,34)(H,32,38)(H,36,37)/t21-,23-,24-/m0/s1
• InChIKey: ZPYOAQNUBHWSFW-XWGVYQGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylbutanamido]propanoic acid

Database IDs

• PubChem SID: 164272451
• PubChem CID: 16406840

CALCULATED PROPERTIES

• Acid pKa: 3.7654688
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.7777108
• LogD (pH = 7.4): 0.23535582
• Log P: 3.5132637
• Molar Refractivity: 141.9807 cm^3
• Polarizability: 55.43196 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