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

• ChemBase ID: 215578
• Molecular Formular: C32H33N3O7
• Molecular Mass: 571.62032
• Monoisotopic Mass: 571.23185041
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@@H](C(=O)NCCC(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@@H](C(=O)NCCC(=O)O)Cc1c[nH]c2c1cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C32H33N3O7/c1-16-19(4)41-29-18(3)30-24(14-23(16)29)17(2)21(32(40)42-30)9-10-27(36)35-26(31(39)33-12-11-28(37)38)13-20-15-34-25-8-6-5-7-22(20)25/h5-8,14-15,26,34H,9-13H2,1-4H3,(H,33,39)(H,35,36)(H,37,38)/t26-/m1/s1
• InChIKey: TVHPPFMRSDWPCF-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271488
• PubChem CID: 16406153

CALCULATED PROPERTIES

• Acid pKa: 4.2249236
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.4878974
• LogD (pH = 7.4): 0.76667625
• Log P: 3.7830267
• Molar Refractivity: 155.6341 cm^3
• Polarizability: 61.504444 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds