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

• ChemBase ID: 214939
• Molecular Formular: C23H31N3O5
• Molecular Mass: 429.50934
• Monoisotopic Mass: 429.22637111
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1)C
• InChI: InChI=1S/C23H31N3O5/c1-3-15(2)20(22(29)30)24-19(27)11-5-4-8-12-25-21(28)18-13-16-9-6-7-10-17(16)14-26(18)23(25)31/h6-7,9-10,15,18,20H,3-5,8,11-14H2,1-2H3,(H,24,27)(H,29,30)/t15?,18-,20-/m0/s1
• InChIKey: KLSJNVIFZZGDER-AKPNPTIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270849
• PubChem CID: 16405599

CALCULATED PROPERTIES

• Acid pKa: 4.2686987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4078732
• LogD (pH = 7.4): -0.32378274
• Log P: 2.661789
• Molar Refractivity: 114.142 cm^3
• Polarizability: 44.36196 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds