(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide

Base Information

Chemical Name:(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide
CAS No.:764650-97-7
Molecular Formula:C₃₂H₅₀N₄OS
Molecular Weight:538.841
Hs Code.:
European Community (EC) Number:636-030-1
DSSTox Substance ID:DTXSID30470116
Nikkaji Number:J2.088.312J
Wikidata:Q76421811
Mol file:764650-97-7.mol

Synonyms:764650-97-7;(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenylpyrrol-1-yl)cyclohexyl]carbamothioylamino]-N,N-bis(2-methylpropyl)butanamide;Butanamide,3,3-dimethyl-2-[[[[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]amino]thioxomethyl]amino]-N,N-bis(2-methylpropyl)-,(2S)-;DTXSID30470116;AKOS025394832;CS-0197949;EN300-23840594;(2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}amino)-N,N-bis(2-methylpropyl)butanamide;(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide, 97%;3-Methyl-N~2~-{[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}-N,N-bis(2-methylpropyl)-L-valinamide

Suppliers and Price of (2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide

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

Sigma-Aldrich
(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide 97%
500mg
$ 473.00

American Custom Chemicals Corporation
(2S)-3,3-DIMETHYL-2-[[(1R,2R)-2-(2-METHYL-5-PHENYL-1-PYRROLYL)CYCLOHEXYL]THIOUREIDO]-N,N-BIS(2-ISOBUTYL)BUTANAMIDE 95.00%
500MG
$ 1064.19

American Custom Chemicals Corporation
(2S)-3,3-DIMETHYL-2-[[(1R,2R)-2-(2-METHYL-5-PHENYL-1-PYRROLYL)CYCLOHEXYL]THIOUREIDO]-N,N-BIS(2-ISOBUTYL)BUTANAMIDE 95.00%
100MG
$ 676.71

Total 5 raw suppliers

Chemical Property of (2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide

Chemical Property:

Melting Point:143-147 °C
Boiling Point:641.9±65.0 °C(Predicted)
PKA:12.74±0.40(Predicted)
PSA：81.39000
Density:1.08±0.1 g/cm3(Predicted)
LogP:7.74840
XLogP3:7.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:10
Exact Mass:538.37053340
Heavy Atom Count:38
Complexity:747

Purity/Quality:

98%,99%, ^*data from raw suppliers

(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide 97% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:Xi
Statements: 36/37/38
Safety Statements: 26-36/37

MSDS Files:

Useful:

Canonical SMILES:CC1=CC=C(N1C2CCCCC2NC(=S)NC(C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)C3=CC=CC=C3
Isomeric SMILES:CC1=CC=C(N1[C@@H]2CCCC[C@H]2NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)C3=CC=CC=C3
Uses Catalyst for acyl-Pictet-Spengler and acyl-Mannich reactions.

Technology Process of (2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide

There total 8 articles about (2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide 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: 91.0%

: 919113-10-3
(S)-N,N-diisobutyl-2-isothiocyanato-3,3-dimethylbutanamide

: 764650-92-2
(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexanamine

: 764650-97-7
(S,R,R)-N,N-diisobutyl-3,3-dimethyl-2-{3-[2-(2-methyl-5-phenyl-pyrrol-1-yl)-cyclohexyl]-thioureido}-butyramide

Guidance literature:: In dichloromethane; at 23 ℃; for 13h;
DOI:10.1002/anie.200502277

Reference yield:

: 62965-35-9
N-tert-butyloxycarbonyl-L-tert-leucine

: 764650-97-7
(S,R,R)-N,N-diisobutyl-3,3-dimethyl-2-{3-[2-(2-methyl-5-phenyl-pyrrol-1-yl)-cyclohexyl]-thioureido}-butyramide

Guidance literature:: Multi-step reaction with 4 steps

1: HBTU; N,N-diisopropylethylamine / CH₂Cl₂ / 28 h / 23 °C

2: hydrogen chloride / dioxane / 2 h / 23 °C

3: sodium hydrogen carbonate / CH₂Cl₂ / 0.33 h / 0 °C

4: 91 percent / CH₂Cl₂ / 13 h / 23 °C

With hydrogenchloride; sodium hydrogencarbonate; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; dichloromethane;
DOI:10.1002/anie.200502277

Reference yield:

: 20439-47-8
(1R,2R)-1,2-diaminocyclohexane

: 764650-97-7
(S,R,R)-N,N-diisobutyl-3,3-dimethyl-2-{3-[2-(2-methyl-5-phenyl-pyrrol-1-yl)-cyclohexyl]-thioureido}-butyramide

Guidance literature:: Multi-step reaction with 2 steps

1: 84 percent / acetic acid / methanol / 12 h / 50 °C

2: 91 percent / CH₂Cl₂ / 13 h / 23 °C

With acetic acid; In methanol; dichloromethane;
DOI:10.1002/anie.200502277