(2R)-2-[(2S)-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}-3-phenylpropanamido]-2-phenylacetic acid

• ChemBase ID: 216129
• Molecular Formular: C29H30N4O5
• Molecular Mass: 514.5723
• Monoisotopic Mass: 514.22162008
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)Cc2ccccc2)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: O=C([C@@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)Cc1ccccc1)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C29H30N4O5/c1-18(2)25-27(35)30-21-15-9-10-16-23(21)33(25)29(38)31-22(17-19-11-5-3-6-12-19)26(34)32-24(28(36)37)20-13-7-4-8-14-20/h3-16,18,22,24-25H,17H2,1-2H3,(H,30,35)(H,31,38)(H,32,34)(H,36,37)/t22-,24+,25-/m0/s1
• InChIKey: HHFGRBVNICWEBY-CAOCKLPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}-3-phenylpropanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-phenylpropanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164272039
• PubChem CID: 16406578

CALCULATED PROPERTIES

• Acid pKa: 3.5254877
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.9275136
• LogD (pH = 7.4): 0.52704686
• Log P: 3.8946717
• Molar Refractivity: 141.7626 cm^3
• Polarizability: 54.303173 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds