(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 210654
• Molecular Formular: C24H22N4O5
• Molecular Mass: 446.45528
• Monoisotopic Mass: 446.15901982
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)O)CCC1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N4O5/c29-21-16-7-2-4-9-18(16)26-24(33)28(21)20(22(30)27-11-5-10-19(27)23(31)32)12-14-13-25-17-8-3-1-6-15(14)17/h1-4,6-9,13,19-20,25H,5,10-12H2,(H,26,33)(H,31,32)/t19-,20-/m0/s1
• InChIKey: QUVCPGXJUQZCAW-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266564
• PubChem CID: 6353278

CALCULATED PROPERTIES

• Acid pKa: 3.4861803
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1536487
• LogD (pH = 7.4): -0.22090463
• Log P: 3.158606
• Molar Refractivity: 119.9433 cm^3
• Polarizability: 46.01214 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds