(2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-aminium trifluoroacetate

• ChemBase ID: 181645
• Molecular Formular: C32H27F3N2O8
• Molecular Mass: 624.5605896
• Monoisotopic Mass: 624.17195049
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@@H](Cc1c[nH]c3c1cccc3)[NH3+])cc2)c1cc2c(OCCCO2)cc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.O=C([C@@H](Cc1c[nH]c2c1cccc2)[NH3+])Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C30H26N2O6.C2HF3O2/c1-17-28(18-7-10-25-27(14-18)36-12-4-11-35-25)29(33)22-9-8-20(15-26(22)37-17)38-30(34)23(31)13-19-16-32-24-6-3-2-5-21(19)24;3-2(4,5)1(6)7/h2-3,5-10,14-16,23,32H,4,11-13,31H2,1H3;(H,6,7)/t23-;/m1./s1
• InChIKey: MFVSPEBSIGKEAT-GNAFDRTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-aminium trifluoroacetate
• IUPAC Traditional name: (2R)-1-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}-3-(1H-indol-3-yl)-1-oxopropan-2-aminium trifluoroacetate

Database IDs

• PubChem SID: 164237555
• PubChem CID: 52993199

CALCULATED PROPERTIES

• Acid pKa: 16.145666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.895235
• LogD (pH = 7.4): 4.040024
• Log P: 4.119717
• Molar Refractivity: 153.3664 cm^3
• Polarizability: 55.779793 Å^3
• Polar Surface Area: 114.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COO-
• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds