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

• ChemBase ID: 214865
• Molecular Formular: C29H27N3O7
• Molecular Mass: 529.54058
• Monoisotopic Mass: 529.18490022
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)NCC(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)NCC(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O7/c1-14-13-38-26-16(3)27-20(9-19(14)26)15(2)21(29(37)39-27)10-24(33)32-23(28(36)31-12-25(34)35)8-17-11-30-22-7-5-4-6-18(17)22/h4-7,9,11,13,23,30H,8,10,12H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)/t23-/m0/s1
• InChIKey: FYZNKFBMSSUPSX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270775
• PubChem CID: 16405533

CALCULATED PROPERTIES

• Acid pKa: 3.8302412
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.2288902
• LogD (pH = 7.4): -0.3463537
• Log P: 2.9018838
• Molar Refractivity: 141.184 cm^3
• Polarizability: 56.062996 Å^3
• Polar Surface Area: 150.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds