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

• ChemBase ID: 212924
• 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)C(CC)C)CC(C)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CC(C)C)C
• InChI: InChI=1S/C29H36N4O6/c1-5-18(4)24(28(37)38)32-25(34)22(15-17(2)3)30-26(35)23(16-19-11-7-6-8-12-19)33-27(36)20-13-9-10-14-21(20)31-29(33)39/h6-14,17-18,22-24H,5,15-16H2,1-4H3,(H,30,35)(H,31,39)(H,32,34)(H,37,38)/t18?,22-,23-,24-/m0/s1
• InChIKey: QBUIPQGZMFCACX-DJVBROGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268834
• PubChem CID: 16404750

CALCULATED PROPERTIES

• Acid pKa: 4.0291653
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.3553314
• LogD (pH = 7.4): 1.6946822
• Log P: 4.8368335
• Molar Refractivity: 145.7353 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