N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

Base Information

Chemical Name:N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide
CAS No.:138449-07-7
Molecular Formula:C36H36 N4 O4
Molecular Weight:588.706
Hs Code.:
DSSTox Substance ID:DTXSID70160680
Nikkaji Number:J509.683I
Wikidata:Q27077302
Pharos Ligand ID:YS2N5F47Z21P
ChEMBL ID:CHEMBL1416993
Mol file:138449-07-7.mol

Synonyms:FK 888;FK-888;FK888;N(2)-(4-hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

Suppliers and Price of N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
FK888
25mg
$ 960.00

Tocris
FK888 ≥98%(HPLC)
10
$ 304.00

Sigma-Aldrich
FK888 hydrate ≥98% (HPLC)
5mg
$ 159.00

Sigma-Aldrich
FK888 hydrate ≥98% (HPLC)
25mg
$ 585.00

ApexBio Technology
FK888
10mg
$ 465.00

American Custom Chemicals Corporation
FK 888 95.00%
10MG
$ 799.21

Total 4 raw suppliers

Chemical Property of N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

Chemical Property:

Vapor Pressure:5.08E-35mmHg at 25°C
Boiling Point:901.9°Cat760mmHg
PKA:13.01±0.40(Predicted)
Flash Point:499.2°C
PSA：94.88000
Density:1.26g/cm³
LogP:4.62180
Storage Temp.:Store at -20°C
Solubility.:DMSO: ≥13mg/mL
XLogP3:4.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:8
Exact Mass:588.27365564
Heavy Atom Count:44
Complexity:1020

Purity/Quality:

97% ^*data from raw suppliers

FK888 ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C=C(C2=CC=CC=C21)C(=O)N3CC(CC3C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O
Isomeric SMILES:CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O
Uses FK 888 is a neurokinin NK1 receptor antagonist, which is active both in vivo and in vitro.

Technology Process of N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

There total 7 articles about N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.9%

: 32387-21-6
1-methyl-3-indolecarboxylic acid

: H-(2S,4R)Hyp-Nal-NMeBzl*HCl

: 138449-07-7
N₂-[(4R)-4-hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl]-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

Guidance literature:: With benzotriazol-1-ol; In dichloromethane; Ambient temperature;
DOI:10.1021/jm00039a022

Reference yield:

: 56583-58-5,76985-10-9,58438-04-3
N-tert-butoxycarbonyl-3-(2-naphthyl)-L-alanine

: 138449-07-7
N₂-[(4R)-4-hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl]-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

Guidance literature:: Multi-step reaction with 5 steps

1: 85 percent / HOBT, WSCD*HCl / CH₂Cl₂ / Ambient temperature

2: 94.3 percent / HCl / ethyl acetate / 1.33 h / Ambient temperature

3: HOBT, WSCD / CH₂Cl₂ / 2 h / Ambient temperature

4: 100 percent / HCl / CH₂Cl₂; ethyl acetate / 45 h / Ambient temperature

5: 91.9 percent / HOBT, WSCD / CH₂Cl₂ / Ambient temperature

With hydrogenchloride; WSCD*HCl; benzotriazol-1-ol; In dichloromethane; ethyl acetate;
DOI:10.1021/jm00039a022

Reference yield:

: 13726-69-7,946610-68-0
(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

: 138449-07-7
N₂-[(4R)-4-hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl]-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

Guidance literature:: Multi-step reaction with 3 steps

1: HOBT, WSCD / CH₂Cl₂ / 2 h / Ambient temperature

2: 100 percent / HCl / CH₂Cl₂; ethyl acetate / 45 h / Ambient temperature

3: 91.9 percent / HOBT, WSCD / CH₂Cl₂ / Ambient temperature

With hydrogenchloride; benzotriazol-1-ol; In dichloromethane; ethyl acetate;
DOI:10.1021/jm00039a022