1-[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 213649
• Molecular Formular: C28H30N4O6
• Molecular Mass: 518.561
• Monoisotopic Mass: 518.2165347
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)N2CCC(C(=O)O)CC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C28H30N4O6/c33-24-20-9-4-5-10-21(20)29-28(38)32(24)23(17-18-7-2-1-3-8-18)26(35)31-14-6-11-22(31)25(34)30-15-12-19(13-16-30)27(36)37/h1-5,7-10,19,22-23H,6,11-17H2,(H,29,38)(H,36,37)/t22-,23-/m0/s1
• InChIKey: QMFDCLABDOMQOL-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269559
• PubChem CID: 16405162

CALCULATED PROPERTIES

• Acid pKa: 4.1823626
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4379721
• LogD (pH = 7.4): -0.2720592
• Log P: 2.7733643
• Molar Refractivity: 138.8543 cm^3
• Polarizability: 52.396076 Å^3
• Polar Surface Area: 127.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds