3-(4-chlorophenyl)-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanamido]propanoic acid

• ChemBase ID: 215634
• Molecular Formular: C31H33ClN2O7
• Molecular Mass: 581.05592
• Monoisotopic Mass: 580.19762909
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CCC
• Canonical SMILES: CCCC(C(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C31H33ClN2O7/c1-5-6-24(29(36)34-25(30(37)38)13-19-7-9-20(32)10-8-19)33-28(35)12-11-21-17(3)23-14-22-16(2)18(4)40-26(22)15-27(23)41-31(21)39/h7-10,14-15,24-25H,5-6,11-13H2,1-4H3,(H,33,35)(H,34,36)(H,37,38)
• InChIKey: AUAHOUCIARCAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanamido]propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-[2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanamido]propanoic acid

Database IDs

• PubChem SID: 164271544
• PubChem CID: 16406203

CALCULATED PROPERTIES

• Acid pKa: 3.9295263
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4964705
• LogD (pH = 7.4): 1.8756299
• Log P: 5.0737305
• Molar Refractivity: 153.2307 cm^3
• Polarizability: 60.11909 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds