3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-1.9589 -3.2893 2.7981 Br 0 0 0 0 0 0 0 0 0 0 0 0
7.3184 -0.9869 -1.0353 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 4.4715 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 1.2607 1.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -0.0884 1.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 -2.8239 -0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 1.6998 0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -1.3558 0.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 -0.2831 -1.1167 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0671 0.7964 0.6798 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 1.5294 -0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7321 2.7683 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 3.7743 0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4952 2.9030 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 -0.2632 -0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1746 -0.2520 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8748 0.9656 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8462 0.3037 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 -1.5402 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1692 0.9625 -2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4764 -0.2183 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -2.5592 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 -1.4661 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 -1.1273 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 -3.5548 1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 -1.2990 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 -0.6411 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9353 -0.9847 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -0.3267 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 -0.4986 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1021 -0.1733 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6877 0.7339 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 1.6296 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5076 -0.0669 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 1.4670 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 2.5468 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 3.1318 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0463 4.5106 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 2.5988 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 3.3697 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 -0.3799 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9937 -1.5153 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3441 -2.4349 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 -1.6585 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 0.9714 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 0.9418 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2078 1.9076 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 -0.9777 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3384 -0.4190 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 0.7605 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 -1.2455 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 4.9763 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3484 0.1424 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 -2.0224 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -2.1087 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 -4.5760 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3837 -3.4041 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 -1.6764 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -0.5011 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 -1.1307 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 0.0602 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6202 1.0685 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6461 2.4194 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1259 2.1144 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5619 -0.1954 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 31 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 52 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 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 51 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
9 53 1 0 0 0 0
10 32 1 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 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 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 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 25 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4R)-1-[(2S)-2-[(2-bromoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
4.2 InChI
InChI=1S/C24H31BrN4O4S/c1-14-20(34-13-27-14)16-7-5-15(6-8-16)11-26-22(32)18-9-17(30)12-29(18)23(33)21(24(2,3)4)28-19(31)10-25/h5-8,13,17-18,21,30H,9-12H2,1-4H3,(H,26,32)(H,28,31)/t17-,18+,21-/m1/s1
4.3 InChIKey
YJWUYJKFKGUQHL-LVCYWYKZSA-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)CBr)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)CBr)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)
