(2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-2-phenylacetic acid

• ChemBase ID: 214836
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C25H27N3O5/c29-21(26-22(24(31)32)17-9-3-1-4-10-17)13-5-2-8-14-27-23(30)20-15-18-11-6-7-12-19(18)16-28(20)25(27)33/h1,3-4,6-7,9-12,20,22H,2,5,8,13-16H2,(H,26,29)(H,31,32)/t20-,22+/m0/s1
• InChIKey: XGRWZWVBRCTRNF-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-2-phenylacetic acid
• IUPAC Traditional name: (R)-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164270746
• PubChem CID: 16405507

CALCULATED PROPERTIES

• Acid pKa: 3.973835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1627668
• LogD (pH = 7.4): -0.4764981
• Log P: 2.6973903
• Molar Refractivity: 120.4094 cm^3
• Polarizability: 46.56701 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds