(2R)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanoic acid

• ChemBase ID: 215452
• Molecular Formular: C29H36N4O6
• Molecular Mass: 536.61934
• Monoisotopic Mass: 536.26348489
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@@H](C(=O)O)CC(C)C)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C29H36N4O6/c1-17(2)14-22(25(34)31-23(28(37)38)15-18(3)4)30-26(35)24(16-19-10-6-5-7-11-19)33-27(36)20-12-8-9-13-21(20)32-29(33)39/h5-13,17-18,22-24H,14-16H2,1-4H3,(H,30,35)(H,31,34)(H,32,39)(H,37,38)/t22-,23+,24+/m0/s1
• InChIKey: QHVMQTKFXOUXCO-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164271362
• PubChem CID: 16406038

CALCULATED PROPERTIES

• Acid pKa: 4.0328636
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.2809227
• LogD (pH = 7.4): 1.618914
• Log P: 4.7588797
• Molar Refractivity: 145.8123 cm^3
• Polarizability: 55.664543 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds