1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 211664
• Molecular Formular: C29H34N4O6
• Molecular Mass: 534.60346
• Monoisotopic Mass: 534.24783483
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C29H34N4O6/c1-3-18(2)24(27(36)32-15-13-20(14-16-32)28(37)38)31-25(34)23(17-19-9-5-4-6-10-19)33-26(35)21-11-7-8-12-22(21)30-29(33)39/h4-12,18,20,23-24H,3,13-17H2,1-2H3,(H,30,39)(H,31,34)(H,37,38)/t18?,23-,24-/m0/s1
• InChIKey: POVQJQHUPJJVAW-JUQRWGLSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267574
• PubChem CID: 16404000

CALCULATED PROPERTIES

• Acid pKa: 4.192239
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5067282
• LogD (pH = 7.4): 0.7939907
• Log P: 3.8327627
• Molar Refractivity: 144.7618 cm^3
• Polarizability: 54.946075 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds