(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Base Information

Chemical Name:(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CAS No.:169545-27-1
Molecular Formula:C₃₆H₃₅N₃O₄
Molecular Weight:573.692
Hs Code.:
DSSTox Substance ID:DTXSID20415511
Nikkaji Number:J2.386.715J
Wikidata:Q27078113
Pharos Ligand ID:BPPMCL4MA835
ChEMBL ID:CHEMBL72410
Mol file:169545-27-1.mol

Synonyms:IRL 2500;IRL-2500;N-(3,5-dimethylbenzoyl)-N-methyl-(4-phenylphenyl)alanyl-tryptophan

Suppliers and Price of (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

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

Usbiological
IRL-2500
10mg
$ 545.00

TRC
IRL-2500
10mg
$ 255.00

Tocris
IRL-2500 ≥99%(HPLC)
10
$ 280.00

CSNpharm
IRL-2500
5mg
$ 430.00

CSNpharm
IRL-2500
1mg
$ 140.00

ChemScene
IRL2500 >99.0%
10mg
$ 795.00

ChemScene
IRL2500 >99.0%
1mg
$ 155.00

ChemScene
IRL2500 >99.0%
5mg
$ 467.00

ApexBio Technology
IRL-2500
10mg
$ 417.00

American Custom Chemicals Corporation
IRL-2500 95.00%
1G
$ 754.95

Total 11 raw suppliers

Chemical Property of (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Chemical Property:

Appearance/Colour:White crystalline solid
Vapor Pressure:2.56E-34mmHg at 25°C
Melting Point:83-88oC
Refractive Index:1.652
Boiling Point:893.7 °C at 760 mmHg
Flash Point:494.3 °C
PSA：102.50000
Density:1.246g/cm³
LogP:6.33800
Storage Temp.:Desiccate at RT
XLogP3:5.9
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:10
Exact Mass:573.26275661
Heavy Atom Count:43
Complexity:933

Purity/Quality:

97% ^*data from raw suppliers

IRL-2500 ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=CC(=CC(=C1)C(=O)N(C)C(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C
Isomeric SMILES:CC1=CC(=CC(=C1)C(=O)N(C)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C
Uses IRL 2500 is a potent endothelin ETB selective antagonist.

Technology Process of (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

There total 13 articles about (2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 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:

: (S)-methyl 2-((R)-3-([1,1‘-biphenyl]-4-yl)-2-(N,3,5-trimethylbenzamido)propanamido)-3-(1H-indol-3-yl)propanoate

: 169545-27-1
IRL 2500

Guidance literature:: With water; lithium hydroxide; In methanol; at 20 ℃; for 6h;

Reference yield:

: 173189-77-0
N-methyl-(D)-(4-phenylphenyl)alanine methyl ester

: 169545-27-1
IRL 2500

Guidance literature:: Multi-step reaction with 3 steps

2: aq. LiOH / methanol

With lithium hydroxide; In methanol;
DOI:10.1016/0960-894X(96)00421-0

Reference yield:

: 6613-44-1
3,5-dimethylbenzoyl chloride

: 169545-27-1
IRL 2500

Guidance literature:: Multi-step reaction with 3 steps

2: aq. LiOH / methanol

With lithium hydroxide; In methanol;
DOI:10.1016/0960-894X(96)00421-0