CAS No.: 1417700-13-0 — (R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide (ML188 )

1. Primary Information

English name:	(R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide
CAS No.:	1417700-13-0
Molecular formula:	C₂₆H₃₁N₃O₃
Molecular weight:	433.5 g/mol
SMILES:	CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
Structural class:
Other identifiers:	ML-188 ML188 N-((1R)-2-(tertbutylamino)-2-oxo-1-(3-pyridyl)ethyl)-N-(4-tertbutylphenyl)furan-2-carboxamide

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	98%	1280	-20℃	in stock	-
Kehua Intelligence	5mg	98%	2880	-20℃	in stock	-
Kehua Intelligence	10mg	98%	4480	-20℃	in stock	-
Kehua Intelligence	25mg	98%	7680	-20℃	in stock	-
Kehua Intelligence	100mg	98%	19200	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 63 65 0 1 0 0 0 0 0999 V2000 2.3338 -0.5149 -1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 2.3063 -1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 0.5111 -2.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 0.4989 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -2.0906 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 2.2895 1.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 -1.0246 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 -2.9886 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -0.1505 0.6199 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7328 -0.6288 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 0.1103 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -1.5817 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 0.1241 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 -2.1349 2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -0.9230 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -1.5778 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 0.6899 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 0.8354 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -1.2083 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 1.0595 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -3.4908 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -2.2358 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -4.1757 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 1.5066 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 1.2007 2.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 1.4033 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 1.6315 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 2.1097 3.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 2.7154 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 2.6204 2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 2.2298 -3.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 0.8837 -3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -0.8713 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -2.4838 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -0.8377 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9189 -1.8457 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 0.9348 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 0.5430 2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0418 -0.2434 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1724 -2.4067 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 -3.0510 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -1.7948 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -2.3257 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -2.6110 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 1.4668 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -1.9566 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 2.0887 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -4.2530 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -3.9445 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -2.6996 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 -2.9168 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 -1.7820 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -1.4354 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 -4.8783 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -4.7259 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -3.8396 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 0.7851 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.1775 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 2.4093 4.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 3.7304 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 3.3328 3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 2.7906 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 0.0942 -3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 24 2 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 26 1 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

4.2 InChI

InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1

4.3 InChIKey

JXGIYKRRPGCLFV-JOCHJYFZSA-N

4.4 Canonical SMILES

CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3

4.5 Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)N([C@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)