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

• ChemBase ID: 215120
• Molecular Formular: C35H32N4O6
• Molecular Mass: 604.65178
• Monoisotopic Mass: 604.23218476
• 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)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H](NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C35H32N4O6/c40-31(37-29(34(43)44)21-24-14-6-2-7-15-24)28(20-23-12-4-1-5-13-23)36-32(41)30(22-25-16-8-3-9-17-25)39-33(42)26-18-10-11-19-27(26)38-35(39)45/h1-19,28-30H,20-22H2,(H,36,41)(H,37,40)(H,38,45)(H,43,44)/t28-,29+,30+/m0/s1
• InChIKey: IKOJGZXGNJBEAX-FRXPANAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271030
• PubChem CID: 16405756

CALCULATED PROPERTIES

• Acid pKa: 3.8642166
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.9231088
• LogD (pH = 7.4): 2.331552
• Log P: 5.5633125
• Molar Refractivity: 167.7031 cm^3
• Polarizability: 63.766563 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