3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]propanoic acid

• ChemBase ID: 215456
• Molecular Formular: C31H31N3O7
• Molecular Mass: 557.59374
• Monoisotopic Mass: 557.21620035
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@@H](C(=O)NCCC(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@@H](C(=O)NCCC(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O7/c1-15-18(4)40-28-17(3)29-22(12-21(15)28)16(2)23(31(39)41-29)13-26(35)34-25(30(38)32-10-9-27(36)37)11-19-14-33-24-8-6-5-7-20(19)24/h5-8,12,14,25,33H,9-11,13H2,1-4H3,(H,32,38)(H,34,35)(H,36,37)/t25-/m1/s1
• InChIKey: GSOYJJXSAJNEQO-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]propanoic acid
• IUPAC Traditional name: 3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanamido]propanoic acid

Database IDs

• PubChem SID: 164271366
• PubChem CID: 16406041

CALCULATED PROPERTIES

• Acid pKa: 4.2616267
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.0779133
• LogD (pH = 7.4): 0.34785914
• Log P: 3.338458
• Molar Refractivity: 151.0331 cm^3
• Polarizability: 59.66435 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds