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

• ChemBase ID: 216133
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)Cc2ccccc2)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H34N4O5/c1-5-17(4)22(26(34)35)30-24(32)20(15-18-11-7-6-8-12-18)29-27(36)31-21-14-10-9-13-19(21)28-25(33)23(31)16(2)3/h6-14,16-17,20,22-23H,5,15H2,1-4H3,(H,28,33)(H,29,36)(H,30,32)(H,34,35)/t17?,20-,22-,23-/m0/s1
• InChIKey: KHJQVEMLSSPMAM-PXBFGDCASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272043
• PubChem CID: 16406582

CALCULATED PROPERTIES

• Acid pKa: 3.6907136
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.0512922
• LogD (pH = 7.4): 0.54987246
• Log P: 3.8590705
• Molar Refractivity: 135.4952 cm^3
• Polarizability: 52.091293 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds