(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 209357
• Molecular Formular: C28H24N4O5
• Molecular Mass: 496.51396
• Monoisotopic Mass: 496.17466989
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H24N4O5/c33-25(30-23(27(35)36)15-18-16-29-21-12-6-4-10-19(18)21)24(14-17-8-2-1-3-9-17)32-26(34)20-11-5-7-13-22(20)31-28(32)37/h1-13,16,23-24,29H,14-15H2,(H,30,33)(H,31,37)(H,35,36)/t23-,24-/m0/s1
• InChIKey: IRCQFUHIQSERPP-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265267
• PubChem CID: 1786335

CALCULATED PROPERTIES

• Acid pKa: 3.6409376
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.686416
• LogD (pH = 7.4): 1.2139108
• Log P: 4.542267
• Molar Refractivity: 136.8732 cm^3
• Polarizability: 52.628437 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds