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

• ChemBase ID: 212029
• Molecular Formular: C27H28N4O6
• Molecular Mass: 504.53442
• Monoisotopic Mass: 504.20088464
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)N2[C@H](C(=O)O)CCC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C27H28N4O6/c32-23-18-10-4-5-11-19(18)28-27(37)31(23)22(16-17-8-2-1-3-9-17)25(34)29-14-6-12-20(29)24(33)30-15-7-13-21(30)26(35)36/h1-5,8-11,20-22H,6-7,12-16H2,(H,28,37)(H,35,36)/t20-,21-,22-/m0/s1
• InChIKey: DVDBNSIIXPMOLO-FKBYEOEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267939
• PubChem CID: 16404213

CALCULATED PROPERTIES

• Acid pKa: 3.7359736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0319397
• LogD (pH = 7.4): -0.49467388
• Log P: 2.7959907
• Molar Refractivity: 133.8433 cm^3
• Polarizability: 50.56442 Å^3
• Polar Surface Area: 127.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds