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

• ChemBase ID: 214922
• 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)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C29H36N4O6/c1-5-17(3)23(26(35)32-24(28(37)38)18(4)6-2)31-25(34)22(16-19-12-8-7-9-13-19)33-27(36)20-14-10-11-15-21(20)30-29(33)39/h7-15,17-18,22-24H,5-6,16H2,1-4H3,(H,30,39)(H,31,34)(H,32,35)(H,37,38)/t17?,18?,22-,23+,24+/m1/s1
• InChIKey: ZADGHZJEVVLUPY-BGVCLTBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270832
• PubChem CID: 16405584

CALCULATED PROPERTIES

• Acid pKa: 4.0291653
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.4332852
• LogD (pH = 7.4): 1.7726356
• Log P: 4.9147873
• Molar Refractivity: 145.6583 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