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

• ChemBase ID: 214783
• Molecular Formular: C32H34N4O6
• Molecular Mass: 570.63556
• Monoisotopic Mass: 570.24783483
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C32H34N4O6/c1-3-20(2)27(29(38)33-25(31(40)41)18-21-12-6-4-7-13-21)35-28(37)26(19-22-14-8-5-9-15-22)36-30(39)23-16-10-11-17-24(23)34-32(36)42/h4-17,20,25-27H,3,18-19H2,1-2H3,(H,33,38)(H,34,42)(H,35,37)(H,40,41)/t20?,25-,26-,27-/m0/s1
• InChIKey: HVHVKUFUIIQCAU-XVJGRJRPSA-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]-3-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270693
• PubChem CID: 16405461

CALCULATED PROPERTIES

• Acid pKa: 3.9575062
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.6887295
• LogD (pH = 7.4): 2.056067
• Log P: 5.23905
• Molar Refractivity: 156.6807 cm^3
• Polarizability: 59.712242 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