3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
7.4960 -1.1361 -1.1227 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 5.1369 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4086 1.9757 1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 0.2807 1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -2.7685 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -2.0705 -0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 2.3030 0.7380 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 -0.6117 0.5134 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 0.3070 -1.1717 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3802 0.3472 0.8009 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1715 2.1458 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1700 3.2637 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 4.2564 0.9146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9420 3.3760 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 0.5800 -0.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8640 0.8245 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 1.6813 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5243 0.8147 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 2.1374 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 0.8858 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 -0.3456 -2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 -1.8393 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -0.9534 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 -4.0921 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 -0.7874 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 -4.0352 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4753 -4.9639 2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 -4.6080 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -1.1636 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 -0.2574 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0971 -1.0098 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4194 -0.1036 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -0.4799 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 -0.3207 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0008 0.4157 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3656 1.2571 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7524 -0.4424 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5861 2.2463 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 2.8857 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 3.7063 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 4.8595 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 2.9151 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 3.8994 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 0.4513 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 2.1314 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 2.2821 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6821 3.0089 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0368 0.8494 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2837 0.0435 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2812 1.8184 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7704 -0.1539 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2372 -1.2873 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 -0.4889 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3034 -0.5657 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0544 5.6485 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 0.8478 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 -1.3817 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 -1.6445 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 -5.0368 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 -3.3908 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 -3.6730 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 -5.9988 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -4.5690 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 -4.9659 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -5.6934 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 -4.1884 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 -4.3976 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 -1.5775 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 0.0411 -2.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.3141 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 0.3212 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 0.6340 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0969 1.9289 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 1.8774 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7931 -0.6480 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
1 37 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 54 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
9 56 1 0 0 0 0
10 35 1 0 0 0 0
10 37 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 30 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 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
30 32 2 0 0 0 0
30 69 1 0 0 0 0
31 33 2 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl N-[(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]carbamate
4.2 InChI
InChI=1S/C27H38N4O5S/c1-16-21(37-15-29-16)18-10-8-17(9-11-18)13-28-23(33)20-12-19(32)14-31(20)24(34)22(26(2,3)4)30-25(35)36-27(5,6)7/h8-11,15,19-20,22,32H,12-14H2,1-7H3,(H,28,33)(H,30,35)/t19-,20+,22-/m1/s1
4.3 InChIKey
PKNFPFFOAWITLF-RZUBCFFCSA-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)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)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)
