(2S)-1-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 214964
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H21N3O5/c23-16(20-8-3-6-14(20)18(25)26)7-9-21-17(24)15-10-12-4-1-2-5-13(12)11-22(15)19(21)27/h1-2,4-5,14-15H,3,6-11H2,(H,25,26)/t14-,15-/m0/s1
• InChIKey: WYKMLHCHJWMDNM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanoyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164270874
• PubChem CID: 7097339

CALCULATED PROPERTIES

• Acid pKa: 3.412261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6512572
• LogD (pH = 7.4): -2.9751928
• Log P: 0.4245922
• Molar Refractivity: 94.2775 cm^3
• Polarizability: 36.325714 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds