Sdz nkt 343

Base Information

• Chemical Name: Sdz nkt 343
• CAS No.: 180046-99-5
• Molecular Formula: C33H33 N5 O5
• Molecular Weight: 579.64562
• DSSTox Substance ID: DTXSID30431762
• Nikkaji Number: J955.214F
• Wikidata: Q76414600
• ChEMBL ID: CHEMBL106092
• Mol file: 180046-99-5.mol

Synonyms:2-nitrophenylcarbamoyl-(S)-prolyl-(S)-3-(2-naphthyl)alanyl-N-benzyl-N-methylamide;SDZ NKT 343

Chemical Property of Sdz nkt 343

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 892.8°Cat760mmHg
• PKA: 11.66±0.70(Predicted)
• Flash Point: 493.8°C
• PSA: 127.57000
• Density: 1.327g/cm³
• LogP: 6.05540
• Storage Temp.: Store at +4°C
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 579.24816917
• Heavy Atom Count: 43
• Complexity: 981

Purity/Quality:

97% ^*data from raw suppliers

SDZ NKT 343 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CC1=CC=CC=C1)C(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C4CCCN4C(=O)NC5=CC=CC=C5[N+](=O)[O-]
• Isomeric SMILES: CN(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@@H]4CCCN4C(=O)NC5=CC=CC=C5[N+](=O)[O-]
• Uses: SDZ NKT 343 is a potent human NK1 tachykinin receptor antagonist.

Technology Process of Sdz nkt 343

There total 5 articles about Sdz nkt 343 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: 83.0%

2-nitrophenyl isocyanate (3320-86-3) + (S)-Pyrrolidine-2-carboxylic acid [(S)-1-(benzyl-methyl-carbamoyl)-2-naphthalen-2-yl-ethyl]-amide → SDZ NKT-343 (180046-99-5)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; Ambient temperature;

DOI:10.1021/jm970499g

Reference yield: 81.0%

1-[(2-nitrophenylamino)carbonyl]-L-proline + (S)-3-(2-naphthyl)alanyl-N-benzyl-N-methylamide (171856-36-3) → SDZ NKT-343 (180046-99-5)

Guidance literature:

(S)-3-(2-naphthyl)alanyl-N-benzyl-N-methylamide; With sodium hydroxide; In Isopropyl acetate; at 10 - 33 ℃; for 0.666667h;

1-[(2-nitrophenylamino)carbonyl]-L-proline; With benzotriazol-1-ol; In tetrahydrofuran; at 22 ℃; for 0.166667h;

With dicyclohexyl-carbodiimide; In tetrahydrofuran; at 22 ℃; for 4.75h; Reagent/catalyst;

Reference yield:

1-[(2-nitrophenylamino)carbonyl]-L-proline + (S)-3-(2-naphthyl)alanyl-N-benzyl-N-methylamide (171856-36-3) + isobutyl chloroformate (543-27-1) → C12H11N3O4 + C26H30N2O3 + SDZ NKT-343 (180046-99-5)

Guidance literature:

1-[(2-nitrophenylamino)carbonyl]-L-proline; With 4-methyl-morpholine; In toluene; at 20 ℃;

isobutyl chloroformate; In toluene; at -25 - -20 ℃; for 0.5h;

(S)-3-(2-naphthyl)alanyl-N-benzyl-N-methylamide; In toluene; at -25 - -20 ℃;

upstream raw materials:

2-nitrophenyl isocyanate

(S)-3-(2-naphthyl)alanyl-N-benzyl-N-methylamide

isobutyl chloroformate

L-proline

Downstream raw materials:

(S)-Pyrrolidine-1,2-dicarboxylic acid 1-[(2-amino-phenyl)-amide] 2-{[(S)-1-(benzyl-methyl-carbamoyl)-2-naphthalen-2-yl-ethyl]-amide}

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