3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl 6-[(2R)-2-{[(2R)-2,6-diazaniumylhexyl]amino}propanamido]hexanoate ditrifluoroacetate

• ChemBase ID: 181495
• Molecular Formular: C34H41F7N4O9
• Molecular Mass: 782.6995624
• Monoisotopic Mass: 782.27617645
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCCCNC(=O)[C@H](NC[C@H]([NH3+])CCCC[NH3+])C)cc2)c1ccc(cc1)F.C(C(=O)[O-])(F)(F)F.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[NH3+]CCCC[C@H](CN[C@@H](C(=O)NCCCCCC(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F)C)[NH3+]
• InChI: InChI=1S/C30H39FN4O5.2C2HF3O2/c1-20(35-18-23(33)7-4-5-15-32)30(38)34-16-6-2-3-8-28(36)40-24-13-14-25-27(17-24)39-19-26(29(25)37)21-9-11-22(31)12-10-21;2*3-2(4,5)1(6)7/h9-14,17,19-20,23,35H,2-8,15-16,18,32-33H2,1H3,(H,34,38);2*(H,6,7)/t20-,23-;;/m1../s1
• InChIKey: HSVCIUUIENCVQE-LRHYEEQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl 6-[(2R)-2-{[(2R)-2,6-diazaniumylhexyl]amino}propanamido]hexanoate ditrifluoroacetate
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-oxochromen-7-yl 6-[(2R)-2-{[(2R)-2,6-diammoniohexyl]amino}propanamido]hexanoate ditrifluoroacetate

Database IDs

• PubChem SID: 164237405
• PubChem CID: 52993186

CALCULATED PROPERTIES

• Acid pKa: 15.265841
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.177651
• LogD (pH = 7.4): -1.6976457
• Log P: 2.9619646
• Molar Refractivity: 173.4435 cm^3
• Polarizability: 58.974033 Å^3
• Polar Surface Area: 149.01 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 CF3COO-
• Classification: Rare Derivatives of Natural Compounds