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

• ChemBase ID: 215200
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C(C)C)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C22H29N3O5/c1-14(2)19(21(28)29)23-18(26)10-4-3-7-11-24-20(27)17-12-15-8-5-6-9-16(15)13-25(17)22(24)30/h5-6,8-9,14,17,19H,3-4,7,10-13H2,1-2H3,(H,23,26)(H,28,29)/t17-,19+/m0/s1
• InChIKey: QKEGZGRWAZVUOL-PKOBYXMFSA-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}-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164271110
• PubChem CID: 7097191

CALCULATED PROPERTIES

• Acid pKa: 4.216079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.91371983
• LogD (pH = 7.4): -0.8052451
• Log P: 2.2172203
• Molar Refractivity: 109.541 cm^3
• Polarizability: 42.52907 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