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

• ChemBase ID: 216555
• Molecular Formular: C24H36N4O5
• Molecular Mass: 460.56644
• Monoisotopic Mass: 460.26857027
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C24H36N4O5/c1-13(2)11-17(21(29)26-18(23(31)32)12-14(3)4)27-24(33)28-19-10-8-7-9-16(19)25-22(30)20(28)15(5)6/h7-10,13-15,17-18,20H,11-12H2,1-6H3,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t17-,18-,20-/m0/s1
• InChIKey: SKMDVYIUSMYINZ-BJLQDIEVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272465
• PubChem CID: 16406846

CALCULATED PROPERTIES

• Acid pKa: 3.7758825
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6534082
• LogD (pH = 7.4): 0.10560112
• Log P: 3.3789005
• Molar Refractivity: 124.6268 cm^3
• Polarizability: 48.045097 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