(2E)-3-(furan-2-yl)-N-{3-[(2E)-3-(furan-2-yl)-2-(phenylformamido)prop-2-enamido]-2-hydroxypropyl}-2-(phenylformamido)prop-2-enamide

• ChemBase ID: 181602
• Molecular Formular: C31H28N4O7
• Molecular Mass: 568.57662
• Monoisotopic Mass: 568.19579926
• SMILES: C(=C\c1occc1)(/NC(=O)c1ccccc1)\C(=O)NCC(CNC(=O)/C(=C\c1occc1)/NC(=O)c1ccccc1)O
• Canonical SMILES: OC(CNC(=O)/C(=C\c1ccco1)/NC(=O)c1ccccc1)CNC(=O)/C(=C\c1ccco1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C31H28N4O7/c36-23(19-32-30(39)26(17-24-13-7-15-41-24)34-28(37)21-9-3-1-4-10-21)20-33-31(40)27(18-25-14-8-16-42-25)35-29(38)22-11-5-2-6-12-22/h1-18,23,36H,19-20H2,(H,32,39)(H,33,40)(H,34,37)(H,35,38)/b26-17+,27-18+
• InChIKey: ILLKVCOASJNYCE-HEPXYTLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-N-{3-[(2E)-3-(furan-2-yl)-2-(phenylformamido)prop-2-enamido]-2-hydroxypropyl}-2-(phenylformamido)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(furan-2-yl)-N-{3-[(2E)-3-(furan-2-yl)-2-(phenylformamido)prop-2-enamido]-2-hydroxypropyl}-2-(phenylformamido)prop-2-enamide

Database IDs

• PubChem SID: 164237512
• PubChem CID: 5932066

CALCULATED PROPERTIES

• Acid pKa: 12.872696
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.4586253
• LogD (pH = 7.4): 1.4586363
• Log P: 1.4586377
• Molar Refractivity: 155.8113 cm^3
• Polarizability: 57.838825 Å^3
• Polar Surface Area: 162.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds