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Merck
CN

693340

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

97%

Synonym(s):

(2S)-3,3-Dimethyl-2-[[[[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]amino]thioxomethyl]amino]-N,N-bis(2-methylpropyl)butanamide

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About This Item

Empirical Formula (Hill Notation):
C32H50N4OS
CAS Number:
764650-97-7
Molecular Weight:
538.83
MDL number:
MFCD10567032
UNSPSC Code:
12352005
PubChem Substance ID:
329761585

Key Documents

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Product Name

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

InChI

1S/C32H50N4OS/c1-22(2)20-35(21-23(3)4)30(37)29(32(6,7)8)34-31(38)33-26-16-12-13-17-28(26)36-24(5)18-19-27(36)25-14-10-9-11-15-25/h9-11,14-15,18-19,22-23,26,28-29H,12-13,16-17,20-21H2,1-8H3,(H2,33,34,38)/t26-,28-,29-/m1/s1

SMILES string

CC(C)CN(CC(C)C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1n2c(C)ccc2-c3ccccc3)C(C)(C)C

InChI key

RIAIKFUBJYQDBD-CRXYYGHGSA-N

assay

97%

form

powder

optical activity

[α]22/D -3°, c = 1 in chloroform

mp

143-147 °C

Application

Catalyst for acyl-Pictet-Spengler and acyl-Mannich reactions.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
10308AJ

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Enantioselective thiourea-catalyzed acyl-mannich reactions of isoquinolines.
Mark S Taylor et al.
Angewandte Chemie (International ed. in English), 44(41), 6700-6704 (2005-09-22)
Mark S Taylor et al.
Journal of the American Chemical Society, 126(34), 10558-10559 (2004-08-26)
The enantioselective cyclization of N-acyliminium ions generated in situ from tryptamine is promoted with high enantioselectivity by a new chiral thiourea catalyst. This represents the first successful system for asymmetric catalysis of the Pictet-Spengler reaction.

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