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

• ChemBase ID: 215683
• 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)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[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/c1-20(2)17-25(28(37)34-26(31(40)41)18-21-11-5-3-6-12-21)33-29(38)27(19-22-13-7-4-8-14-22)36-30(39)23-15-9-10-16-24(23)35-32(36)42/h3-16,20,25-27H,17-19H2,1-2H3,(H,33,38)(H,34,37)(H,35,42)(H,40,41)/t25-,26-,27+/m0/s1
• InChIKey: WWINRDXLWQQKMF-GMQQYTKMSA-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]-4-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271593
• PubChem CID: 16406248

CALCULATED PROPERTIES

• Acid pKa: 3.9575062
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.6107757
• LogD (pH = 7.4): 1.9781135
• Log P: 5.161096
• Molar Refractivity: 156.7577 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