trifluoroacetic acid 9H-fluoren-9-ylmethyl N-[(1S)-1-{[(1S)-5-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl]carbamoyl}-2-cyclohexylethyl]carbamate

• ChemBase ID: 153192
• Molecular Formular: C42H47F3N4O8
• Molecular Mass: 792.8397896
• Monoisotopic Mass: 792.33459914
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2c2c1cccc2.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC1CCCCC1
• InChI: InChI=1S/C40H46N4O6.C2HF3O2/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33;3-2(4,5)1(6)7/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48);(H,6,7)/t34-,35-;/m0./s1
• InChIKey: NLKOPSMADZXEPE-WDAFUDAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid 9H-fluoren-9-ylmethyl N-[(1S)-1-{[(1S)-5-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl]carbamoyl}-2-cyclohexylethyl]carbamate
• IUPAC Traditional name: trifluoroacetic acid 9H-fluoren-9-ylmethyl N-[(1S)-1-{[(1S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pentyl]carbamoyl}-2-cyclohexylethyl]carbamate
• Synonyms: 7-((9-Fluorenylmethoxycarbonyl)cyclohexylalanyllysyl) amino-4-methylcoumarin trifluoroacetate salt; Galnon trifluoroacetate salt

Database IDs

• MDL Number: MFCD06798339
• PubChem SID: 24895172; 162247331
• PubChem CID: 16219413

CALCULATED PROPERTIES

• Acid pKa: 12.239434
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.0208235
• LogD (pH = 7.4): 3.4409986
• Log P: 6.044798
• Molar Refractivity: 192.911 cm^3
• Polarizability: 75.5951 Å^3
• Polar Surface Area: 148.85 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ~10 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C40H46N4O6 · xC2HF3O2

DETAILS

Sigma Aldrich - G4419

Biochem/physiol Actions
Non-peptide galanin receptor agonist.