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

• ChemBase ID: 203035
• Molecular Formular: C27H32N2O7
• Molecular Mass: 496.55218
• Monoisotopic Mass: 496.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCC(=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)CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H32N2O7/c1-15-14-35-22-12-23-20(10-19(15)22)16(2)21(27(34)36-23)11-25(31)28-9-3-4-24(30)29-13-17-5-7-18(8-6-17)26(32)33/h10,12,14,17-18H,3-9,11,13H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t17-,18-
• InChIKey: ZCBLPDYWQJVPMJ-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258945
• PubChem CID: 4365917

CALCULATED PROPERTIES

• Acid pKa: 4.416604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3330314
• LogD (pH = 7.4): -0.42582926
• Log P: 2.4493284
• Molar Refractivity: 131.2981 cm^3
• Polarizability: 51.696327 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds