(2S)-1-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 215649
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C22H27N3O5/c26-19(23-12-6-9-17(23)21(28)29)10-2-1-5-11-24-20(27)18-13-15-7-3-4-8-16(15)14-25(18)22(24)30/h3-4,7-8,17-18H,1-2,5-6,9-14H2,(H,28,29)/t17-,18-/m0/s1
• InChIKey: PNARHJLMOIEDMU-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164271559
• PubChem CID: 7097282

CALCULATED PROPERTIES

• Acid pKa: 4.068774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15879926
• LogD (pH = 7.4): -1.5159241
• Log P: 1.6023908
• Molar Refractivity: 108.2345 cm^3
• Polarizability: 41.813396 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds