(2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-4-carbamoylbutanoic acid

• ChemBase ID: 215324
• Molecular Formular: C22H28N4O6
• Molecular Mass: 444.48092
• Monoisotopic Mass: 444.20088464
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CC[C@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C22H28N4O6/c23-18(27)10-9-16(21(30)31)24-19(28)8-2-1-5-11-25-20(29)17-12-14-6-3-4-7-15(14)13-26(17)22(25)32/h3-4,6-7,16-17H,1-2,5,8-13H2,(H2,23,27)(H,24,28)(H,30,31)/t16-,17+/m1/s1
• InChIKey: BLQGPNQUHITMLW-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}-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-4-carbamoylbutanoic acid

Database IDs

• PubChem SID: 164271234
• PubChem CID: 16405927

CALCULATED PROPERTIES

• Acid pKa: 3.949495
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3884197
• LogD (pH = 7.4): -3.0176992
• Log P: 0.16963184
• Molar Refractivity: 113.158 cm^3
• Polarizability: 43.80783 Å^3
• Polar Surface Area: 150.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds