3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
82 84 0 1 0 0 0 0 0999 V2000
5.0088 3.0375 0.0164 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.5385 1.3289 1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4513 -2.7174 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 0.5944 1.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 -0.5772 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9357 -1.6429 1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -3.6371 0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 -0.4129 0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -2.0366 0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 2.6371 0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 -1.7148 1.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 1.6167 -2.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 0.9377 -0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4014 1.7885 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1486 1.0765 1.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8484 -0.3942 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6617 -1.4976 -0.8665 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6732 -2.1873 -2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9734 -1.6084 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 1.3462 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 -1.6178 -3.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9352 -3.6964 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -2.0250 -2.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -1.5297 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 3.2768 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3606 -2.2610 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 3.0352 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 2.3964 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0822 3.4498 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 -2.4450 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0158 2.1723 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3573 3.2257 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 2.5871 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 -2.2761 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 2.3553 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 -1.2161 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2790 -2.8279 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3411 -3.3994 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 1.6370 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 0.8997 -2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0158 2.3221 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 0.9912 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2210 2.8402 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0129 1.7744 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7668 1.3871 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 -0.9676 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6072 -0.8777 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -0.4612 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7608 -1.7530 -2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 -2.1113 -4.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6029 -0.5453 -3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 -4.1523 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 -3.9204 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -4.2293 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 -2.4410 -3.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 -2.5472 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -0.9684 -3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 -2.8368 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6641 2.2899 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 3.1593 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 2.9162 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 4.3524 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -3.3300 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 -2.1107 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 -0.7326 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 2.0636 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 3.9535 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 1.6626 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 3.5623 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2924 -1.6274 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 -0.3888 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2015 -0.7799 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 -2.0955 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3168 -3.0602 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 -3.7543 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3853 -3.7255 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7676 -4.3001 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0218 -3.0620 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 1.5940 -3.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 0.2186 -3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 0.2984 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0896 2.4481 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 41 1 0 0 0 0
2 15 1 0 0 0 0
2 59 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 24 2 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 30 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 58 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
10 60 1 0 0 0 0
11 26 1 0 0 0 0
11 30 1 0 0 0 0
11 65 1 0 0 0 0
12 39 1 0 0 0 0
12 41 2 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 66 1 0 0 0 0
29 32 2 0 0 0 0
29 67 1 0 0 0 0
31 33 2 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 40 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
41 82 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl N-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
4.2 InChI
InChI=1S/C29H41N5O6S/c1-17-23(41-16-32-17)19-10-8-18(9-11-19)13-30-25(37)21-12-20(35)15-34(21)26(38)24(28(2,3)4)33-22(36)14-31-27(39)40-29(5,6)7/h8-11,16,20-21,24,35H,12-15H2,1-7H3,(H,30,37)(H,31,39)(H,33,36)/t20-,21+,24-/m1/s1
4.3 InChIKey
VTKNFMYABFTAQP-ZFGGDYGUSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C)O
4.5 Isomeric SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)OC(C)(C)C)O
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)
