(2S)-2-[6-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanamido]-3-phenylpropanoic acid

• ChemBase ID: 215188
• Molecular Formular: C35H34N2O7
• Molecular Mass: 594.65366
• Monoisotopic Mass: 594.23660144
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C35H34N2O7/c1-22-25-18-27-28(24-13-7-3-8-14-24)21-43-30(27)20-31(25)44-35(42)26(22)19-33(39)36-16-10-4-9-15-32(38)37-29(34(40)41)17-23-11-5-2-6-12-23/h2-3,5-8,11-14,18,20-21,29H,4,9-10,15-17,19H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t29-/m0/s1
• InChIKey: NUSJHZKUBMZLMH-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[6-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[6-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)hexanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271098
• PubChem CID: 16405811

CALCULATED PROPERTIES

• Acid pKa: 4.1301565
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4533129
• LogD (pH = 7.4): 1.7585704
• Log P: 4.838316
• Molar Refractivity: 163.8077 cm^3
• Polarizability: 65.64462 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds