(2S)-3-(1H-indol-3-yl)-2-[2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]propanoic acid

• ChemBase ID: 215129
• Molecular Formular: C33H27N3O7
• Molecular Mass: 577.58338
• Monoisotopic Mass: 577.18490022
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C33H27N3O7/c1-18-22-12-24-25(19-7-3-2-4-8-19)17-42-28(24)14-29(22)43-33(41)23(18)13-30(37)35-16-31(38)36-27(32(39)40)11-20-15-34-26-10-6-5-9-21(20)26/h2-10,12,14-15,17,27,34H,11,13,16H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t27-/m0/s1
• InChIKey: QJMFWXUBMJAGGU-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)acetamido]propanoic acid

Database IDs

• PubChem SID: 164271039
• PubChem CID: 16405764

CALCULATED PROPERTIES

• Acid pKa: 3.89586
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.9125801
• LogD (pH = 7.4): 0.30653897
• Log P: 3.5222664
• Molar Refractivity: 156.2378 cm^3
• Polarizability: 63.4797 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds