(2R)-5-carbamimidamido-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase ID: 185264
• Molecular Formular: C26H28N4O8
• Molecular Mass: 524.52252
• Monoisotopic Mass: 524.19071388
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)O)CCCNC(=N)N)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C26H28N4O8/c1-14-23(15-4-7-19-21(11-15)36-10-9-35-19)24(32)17-6-5-16(12-20(17)38-14)37-13-22(31)30-18(25(33)34)3-2-8-29-26(27)28/h4-7,11-12,18H,2-3,8-10,13H2,1H3,(H,30,31)(H,33,34)(H4,27,28,29)/t18-/m1/s1
• InChIKey: WQAZKJPNBIDRNL-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164241174
• PubChem CID: 52904403

CALCULATED PROPERTIES

• Acid pKa: 2.9882789
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.719708
• LogD (pH = 7.4): -0.71862364
• Log P: -0.71864253
• Molar Refractivity: 145.7877 cm^3
• Polarizability: 51.673748 Å^3
• Polar Surface Area: 182.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds