(2S)-3-phenyl-2-[6-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid

• ChemBase ID: 215342
• Molecular Formular: C32H36N2O7
• Molecular Mass: 560.63744
• Monoisotopic Mass: 560.2522515
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C32H36N2O7/c1-19-21(3)40-27-18-28-25(17-24(19)27)20(2)23(32(39)41-28)13-14-29(35)33-15-9-5-8-12-30(36)34-26(31(37)38)16-22-10-6-4-7-11-22/h4,6-7,10-11,17-18,26H,5,8-9,12-16H2,1-3H3,(H,33,35)(H,34,36)(H,37,38)/t26-/m0/s1
• InChIKey: DBHQQURTCIJTMF-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[6-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-[6-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid

Database IDs

• PubChem SID: 164271252
• PubChem CID: 16405945

CALCULATED PROPERTIES

• Acid pKa: 4.13018
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9636378
• LogD (pH = 7.4): 1.2688965
• Log P: 4.348642
• Molar Refractivity: 153.4634 cm^3
• Polarizability: 60.0703 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds