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

• ChemBase ID: 212970
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N4O6/c1-17(2)15-21(26(35)31-14-8-13-22(31)27(36)37)29-24(33)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37)/t21-,22-,23-/m0/s1
• InChIKey: QPHKNVHDBDNKLQ-VABKMULXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268880
• PubChem CID: 16404777

CALCULATED PROPERTIES

• Acid pKa: 3.8889005
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1610394
• LogD (pH = 7.4): 0.55809563
• Log P: 3.7774353
• Molar Refractivity: 139.8278 cm^3
• Polarizability: 53.112633 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