159698-59-6

Basic information

• Product Name: tert-butyl [(2S)-1-{[(2R)-2-{[7-(carbamoylamino)heptyl]amino}-2-methyl-3-phenylpropanoyl]amino}-1-oxo-3-phenylpropan-2-yl]carbamate (non-preferred name)
• CAS NO: 159698-59-6
• Molecular Formula: C₃₂H₄₇N₅O₅
• Molecular Weight: 581.7461
• Mol File: 159698-59-6.mol

Chemical Properties

• Boiling Point: 753.3°C at 760 mmHg
• Flash Point: 409.4°C
• Density: 1.131g/cm³
• Vapor Pressure: 1.4E-22mmHg at 25°C
• Refractive Index: 1.547
• CAS DataBase Reference: tert-butyl [(2S)-1-{[(2R)-2-{[7-(carbamoylamino)heptyl]amino}-2-methyl-3-phenylpropanoyl]amino}-1-oxo-3-phenylpropan-2-yl]carbamate (non-preferred name)(CAS DataBase Reference)
• NIST Chemistry Reference: tert-butyl [(2S)-1-{[(2R)-2-{[7-(carbamoylamino)heptyl]amino}-2-methyl-3-phenylpropanoyl]amino}-1-oxo-3-phenylpropan-2-yl]carbamate (non-preferred name)(159698-59-6)
• EPA Substance Registry System: tert-butyl [(2S)-1-{[(2R)-2-{[7-(carbamoylamino)heptyl]amino}-2-methyl-3-phenylpropanoyl]amino}-1-oxo-3-phenylpropan-2-yl]carbamate (non-preferred name)(159698-59-6)

Safety Data

• Hazardous Substances Data: 159698-59-6(Hazardous Substances Data)

Upstream product

• 173010-44-1 (7-aminoheptyl)urea 
• 646-19-5 heptane-1,7-diamine 

Relevant articles and documents

Use of a dipeptide chemical library in the development of non-peptide tachykinin NK3 receptor selective antagonists

The use of a dipeptide library as the source of a micromolar chemical lead compound for the human tachykinin NK3 receptor is described. The screening of a dipeptide library through a cloned human NK3 receptor binding assay resulted in the identification of Boc(S)Phe(S)PheNH2 (1), which has subsequently been developed, following a 'peptoid' design strategy, into a series of high-affinity NK3 receptor selective antagonists. The structure- activity relationship of the C-terminal portion of this dipeptide lead was first explored and led to the identification of the urea derivative Boc(S)Phe(R)αMePheNH(CH2)7NHCONH2 (41, PD157672). This modified dipeptide has a K(o) of 7 nM in blocking senktide-induced increases in intracellular calcium levels in human NK3 receptors stably expressed in CHO cells. Subsequent optimization of the N-terminal BocPhe group and the αMePhe residue side chain of 41 led to the identification of [S-(R*,S*)]-[2-(2,3- difluorophenyl)-1-methyl-1-[(7-ureidoheptyl)carbamoyl]ethyl]carbamic acid 2- methyl-1-phenylpropyl ester (60, PD161182), a non-peptide NK3 receptor selective antagonist. Compound 60 blocks the senktide-evoked increases in intracellular calcium levels in cloned human NK3 receptors stably expressed in CHO cells with K(e) of 0.9 nM.