Nepadutant

Base Information

Chemical Name:Nepadutant
CAS No.:183747-35-5
Molecular Formula:C₄₅H₅₈N₁₀O₁₃
Molecular Weight:947.015
Hs Code.:
UNII:XW59TYL1XH
Nikkaji Number:J897.121H
Wikipedia:Nepadutant
Wikidata:Q76414680
NCI Thesaurus Code:C84001
Metabolomics Workbench ID:153509
ChEMBL ID:CHEMBL1908318
Mol file:183747-35-5.mol

Synonyms:cyclo(Asn(2-deoxy-2-AcNH-beta-D-Glc)-Asp-Trp-Phe-Dap-Leu)cyclo(2beta,5beta);MEN 11420;MEN-11,420;Nepadutant

Suppliers and Price of Nepadutant

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

Total 1 raw suppliers

Chemical Property of Nepadutant

Chemical Property:

Vapor Pressure:0mmHg at 25°C
Boiling Point:1515.5°Cat760mmHg
Flash Point:870.3°C
PSA：409.75000
Density:1.46g/cm³
LogP:0.97010
XLogP3:-1.9
Hydrogen Bond Donor Count:13
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:11
Exact Mass:946.41848194
Heavy Atom Count:68
Complexity:1870

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)CC1C(=O)NC(C(=O)NC2CC(=O)NCC(C(=O)N1)NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC(=O)NC6C(C(C(C(O6)CO)O)O)NC(=O)C
Isomeric SMILES:CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC(=O)NC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC(=O)N[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C
Recent ClinicalTrials:Preliminary Efficacy, Safety and Pharmacokinetics Study of Nepadutant in Infant With Feeding Intolerance
Recent EU Clinical Trials:Double-blind, randomised, placebo-controlled, parallel group pilot study to evaluate the efficacy and safety of oral administration of Nepadutant in infant colic babies not responder to conventional treatments

Technology Process of Nepadutant

There total 8 articles about Nepadutant 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:

: C₅₁H₆₄N₁₀O₁₆*C₂HF₃O₂

: 183747-35-5
MEN₁₁₄₂₀

Guidance literature:: With sodium methylate; In methanol; at 25 ℃; for 0.333333h;
DOI:10.1016/S0040-4020(01)00011-4

Reference yield:

: 35661-40-6
N-Fmoc L-Phe

: 183747-35-5
MEN₁₁₄₂₀

Guidance literature:: Multi-step reaction with 5 steps

1: 95 mg

2: 1-hydroxy-7-azabenzotriazole; 2-chloro-1,3-dimethyl-2-imidazolium hexafluorophosphate; DIEA / dimethylformamide / 0.25 h / 25 °C

3: methoxybenzene / 2.5 h / 25 °C

4: DIEA; DMAP; 2-chloro-1,3-dimethyl-2-imidazolium hexafluorophosphate / dimethylformamide / 0.25 h / 25 °C

5: NaOMe / methanol / 0.33 h / 25 °C

With dmap; 1-hydroxy-7-aza-benzotriazole; sodium methylate; 2-chloro-1,3-dimethyl-2-imidazolinium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In methanol; methoxybenzene; N,N-dimethyl-formamide;
DOI:10.1016/S0040-4020(01)00011-4

Reference yield:

: 35737-15-6
Fmoc-Trp-OH

: 183747-35-5
MEN₁₁₄₂₀

Guidance literature:: Multi-step reaction with 5 steps

1: 95 mg

2: 1-hydroxy-7-azabenzotriazole; 2-chloro-1,3-dimethyl-2-imidazolium hexafluorophosphate; DIEA / dimethylformamide / 0.25 h / 25 °C

3: methoxybenzene / 2.5 h / 25 °C

4: DIEA; DMAP; 2-chloro-1,3-dimethyl-2-imidazolium hexafluorophosphate / dimethylformamide / 0.25 h / 25 °C

5: NaOMe / methanol / 0.33 h / 25 °C

With dmap; 1-hydroxy-7-aza-benzotriazole; sodium methylate; 2-chloro-1,3-dimethyl-2-imidazolinium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In methanol; methoxybenzene; N,N-dimethyl-formamide;
DOI:10.1016/S0040-4020(01)00011-4