CAS No.: 394730-60-0 — - (Boceprevir)

1. Primary Information

English name:	-
CAS No.:	394730-60-0
Molecular formula:	-
Molecular weight:	- g/mol
SMILES:	-
Structural class:
Other identifiers:	boceprevir N-(3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-(2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-3-azabicyclo(3.1.0)hexan-2-carboxamide Sch 503034 Sch-503034 Sch503034

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	≥98%	240	-20℃	in stock	-
Kehua Intelligence	100mg	≥98%	576	-20℃	in stock	-
Kehua Intelligence	1g	≥98%	2160	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 82 84 0 1 0 0 0 0 0999 V2000 -2.0475 0.1303 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 1.4190 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5786 -0.4504 -0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -0.6647 0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 -3.0111 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 -0.5091 0.6123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.3318 -0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 1.0941 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 0.3608 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 -2.2989 1.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -2.5407 0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3759 -3.4479 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -2.6966 1.4534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7938 -1.1154 -0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9112 -1.3798 1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -4.9248 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -2.9718 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 -0.3654 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 0.7076 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 1.1392 0.9273 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0088 2.5109 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 0.3114 -0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5366 1.4189 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 2.4501 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 2.8718 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 3.5970 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 2.5342 2.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -0.7146 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 3.8061 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 3.2113 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 4.4702 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 0.1851 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0926 -2.1446 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -0.4500 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8795 -0.0433 -2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.2305 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -1.9266 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.9832 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -3.2271 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0152 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -1.4967 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -0.9464 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -5.2518 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -5.4472 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -5.2462 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -3.3415 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 -1.8984 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -3.3919 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 0.4435 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -0.8127 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 0.7375 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 1.6894 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 0.9905 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 1.8988 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 2.0527 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 2.1110 3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 2.9572 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 3.8306 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 3.5452 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 4.5913 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 3.5931 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 2.3478 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 3.5054 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.7677 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 3.9677 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 4.0633 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 3.2953 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 2.8810 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 5.4082 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 4.6060 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.1106 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 -3.2185 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 -1.5145 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -0.6369 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1709 1.0135 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 -0.1813 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1602 -0.7677 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 0.8326 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8442 -0.5800 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -2.3233 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -2.5494 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 -2.0855 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 28 2 0 0 0 0 4 32 2 0 0 0 0 5 33 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 8 52 1 0 0 0 0 9 32 1 0 0 0 0 9 34 1 0 0 0 0 9 71 1 0 0 0 0 10 33 1 0 0 0 0 10 72 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

4.2 InChI

InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1

4.3 InChIKey

LHHCSNFAOIFYRV-DOVBMPENSA-N

4.4 Canonical SMILES

CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C

4.5 Isomeric SMILES

CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

Coming soon

5.2 ¹H nuclear magnetic resonance (¹H NMR)

Coming soon

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)