(1r,4r)-4-{[3-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 198776
• Molecular Formular: C26H30N2O7
• Molecular Mass: 482.5256
• Monoisotopic Mass: 482.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(NC[C@@H]1CC[C@H](CC1)C(=O)O)CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H30N2O7/c1-14-13-34-21-11-22-19(9-18(14)21)15(2)20(26(33)35-22)10-24(30)27-8-7-23(29)28-12-16-3-5-17(6-4-16)25(31)32/h9,11,13,16-17H,3-8,10,12H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t16-,17-
• InChIKey: LGPWEDBFIDYQAL-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[3-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[3-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164254686
• PubChem CID: 1753482

CALCULATED PROPERTIES

• Acid pKa: 4.4165926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0443712
• LogD (pH = 7.4): -0.7144904
• Log P: 2.1606672
• Molar Refractivity: 126.5431 cm^3
• Polarizability: 49.86119 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds