3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
7.3210 -1.0278 -1.0030 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 4.5165 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 1.3559 1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 -0.0293 1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 -2.7914 -0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 1.7643 0.5888 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 -1.2783 0.7978 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -0.2661 -1.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 -4.3317 1.8220 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0870 0.7781 0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 1.5691 -0.3835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6982 2.8035 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5719 3.8286 0.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4570 2.9791 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -0.2015 -0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1661 -0.1969 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 1.0410 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 0.3437 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4659 -0.1390 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1530 1.0014 -2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1879 -1.4990 -1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3202 -2.4978 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 -1.4538 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 -3.4560 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 -1.1225 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 -0.6602 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -1.2774 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 -0.3527 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -0.9701 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -0.5078 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1129 -0.1897 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7073 0.7271 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 1.6440 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5191 -0.1034 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 1.4932 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 2.5854 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 3.1479 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9961 4.5699 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 2.6862 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4075 3.4576 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -0.3377 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 -0.3427 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4953 -0.8858 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6529 0.8482 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 0.9930 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1833 1.9560 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0164 0.9761 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 -1.4804 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 -2.3820 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2503 -1.6340 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -1.1489 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 5.0068 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 0.1449 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 -2.0248 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 -2.0799 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4269 -4.0353 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 -2.9058 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3847 -0.5335 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.6362 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 -4.8986 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4826 -4.9879 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7445 0.0155 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 -1.1028 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6462 1.1004 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6816 2.4346 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 2.1273 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5719 -0.2436 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 34 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 22 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 51 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
9 24 1 0 0 0 0
9 60 1 0 0 0 0
9 61 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 24 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 2 0 0 0 0
25 27 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 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 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 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)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/C24H33N5O4S/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,9-12,25H2,1-4H3,(H,26,32)(H,28,31)/t17-,18+,21-/m1/s1
4.3 InChIKey
JCICRLSKTBKTGL-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)CN)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)CN)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)
