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

• ChemBase ID: 215498
• Molecular Formular: C22H27N3O7
• Molecular Mass: 445.46568
• Monoisotopic Mass: 445.18490022
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C22H27N3O7/c26-18(23-16(21(30)31)9-10-19(27)28)8-2-1-5-11-24-20(29)17-12-14-6-3-4-7-15(14)13-25(17)22(24)32/h3-4,6-7,16-17H,1-2,5,8-13H2,(H,23,26)(H,27,28)(H,30,31)/t16-,17+/m1/s1
• InChIKey: OQMPPARVJPTCLN-SJORKVTESA-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}pentanedioic acid
• IUPAC Traditional name: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}pentanedioic acid

Database IDs

• PubChem SID: 164271408
• PubChem CID: 16406078

CALCULATED PROPERTIES

• Acid pKa: 3.6291106
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.0286343
• LogD (pH = 7.4): -5.290892
• Log P: 0.9765745
• Molar Refractivity: 111.3358 cm^3
• Polarizability: 43.148556 Å^3
• Polar Surface Area: 144.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds