(2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid

• ChemBase ID: 213085
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)CCC1)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N4O6/c1-3-17(2)23(27(36)37)30-24(33)21-14-9-15-31(21)26(35)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37)/t17?,21-,22-,23-/m0/s1
• InChIKey: MOACEERMVFCHBM-PRKPZBFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164268995
• PubChem CID: 16404844

CALCULATED PROPERTIES

• Acid pKa: 3.888348
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2384605
• LogD (pH = 7.4): 0.63577294
• Log P: 3.855389
• Molar Refractivity: 139.7508 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