6-[(2R)-3-methyl-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanamido]hexanoic acid

• ChemBase ID: 214850
• Molecular Formular: C32H36N2O7
• Molecular Mass: 560.63744
• Monoisotopic Mass: 560.2522515
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@@H](C(=O)NCCCCCC(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)NCCCCCC(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C32H36N2O7/c1-19(2)30(31(38)33-15-9-5-8-12-29(36)37)34-28(35)14-13-22-20(3)23-16-24-25(21-10-6-4-7-11-21)18-40-26(24)17-27(23)41-32(22)39/h4,6-7,10-11,16-19,30H,5,8-9,12-15H2,1-3H3,(H,33,38)(H,34,35)(H,36,37)/t30-/m1/s1
• InChIKey: RTJKUAZYTNNNMS-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R)-3-methyl-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanamido]hexanoic acid
• IUPAC Traditional name: 6-[(2R)-3-methyl-2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)butanamido]hexanoic acid

Database IDs

• PubChem SID: 164270760
• PubChem CID: 16405520

CALCULATED PROPERTIES

• Acid pKa: 4.3115993
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3003488
• LogD (pH = 7.4): 1.5595249
• Log P: 4.5140533
• Molar Refractivity: 152.7853 cm^3
• Polarizability: 61.573063 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds