8,12-bis[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-amido]-10$l^{4}-oxa-5-azatetraphen-10-ylium trifluoroacetate

• ChemBase ID: 106589
• Molecular Formular: C34H36F3N7O7
• Molecular Mass: 711.6875496
• Monoisotopic Mass: 711.26283119
• SMILES: [O-]C(=O)C(F)(F)F.C[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc3c(cc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)N)c4c3cccc4)[o+]c2c1
• Canonical SMILES: [O-]C(=O)C(F)(F)F.C[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)[o+]c1c(n2)c2ccccc2c(c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C)N
• InChI: InChI=1S/C32H35N7O5.C2HF3O2/c1-17(33)31(42)38-13-5-9-24(38)29(40)35-19-11-12-22-26(15-19)44-27-16-23(20-7-3-4-8-21(20)28(27)36-22)37-30(41)25-10-6-14-39(25)32(43)18(2)34;3-2(4,5)1(6)7/h3-4,7-8,11-12,15-18,24-25H,5-6,9-10,13-14,33-34H2,1-2H3,(H-,35,37,40,41);(H,6,7)/t17-,18-,24-,25-;/m0./s1
• InChIKey: RLWITUOXIYECSW-QSMYWPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,12-bis[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-amido]-10$l^{4}-oxa-5-azatetraphen-10-ylium trifluoroacetate
• IUPAC Traditional name: 8,12-bis[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-amido]-10$l^{4}-oxa-5-azatetraphen-10-ylium trifluoroacetate
• Synonyms: [Ala-Pro]2MR.2TFA; [AP]2MR.2TFA; [Ala-Pro]2-Cresyl Violet.2TFA

Database IDs

• PubChem SID: 162105720
• PubChem CID: 25108742

CALCULATED PROPERTIES

• Acid pKa: 11.762511
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.1051278
• LogD (pH = 7.4): 0.27396178
• Log P: 1.7957804
• Molar Refractivity: 165.5695 cm^3
• Polarizability: 66.39044 Å^3
• Polar Surface Area: 176.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false