(1r,4r)-4-{[3-(4-chlorophenyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 215209
• Molecular Formular: C30H33ClN2O7
• Molecular Mass: 569.04522
• Monoisotopic Mass: 568.19762909
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H33ClN2O7/c1-16-22-11-12-25(34)17(2)27(22)40-30(39)23(16)14-26(35)33-24(13-18-5-9-21(31)10-6-18)28(36)32-15-19-3-7-20(8-4-19)29(37)38/h5-6,9-12,19-20,24,34H,3-4,7-8,13-15H2,1-2H3,(H,32,36)(H,33,35)(H,37,38)/t19-,20-,24?
• InChIKey: ZERQHRUJEVSVLF-OPYUEGPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[3-(4-chlorophenyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[3-(4-chlorophenyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164271119
• PubChem CID: 16405831

CALCULATED PROPERTIES

• Acid pKa: 4.2776856
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.043854
• LogD (pH = 7.4): 1.2492253
• Log P: 4.290101
• Molar Refractivity: 148.9012 cm^3
• Polarizability: 57.584045 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds