3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 68 0 1 0 0 0 0 0999 V2000
-6.5139 0.4137 -0.6057 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 -2.5398 1.5093 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 -4.6460 0.1949 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.6411 -1.6969 -1.9189 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 0.0239 1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 0.5353 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 2.1078 2.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7170 0.5565 -2.9312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 2.3545 -2.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1047 6.3343 0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 4.6794 0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 -0.1582 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 2.1105 -0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 0.2725 -1.7958 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4094 -1.3407 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 -1.4731 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -2.0769 3.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 0.1246 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0814 -1.9539 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 -0.8920 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6539 -2.1931 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4546 -1.0308 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 2.6345 0.8500 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6969 -2.3319 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 0.6900 -1.8102 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5972 -1.7509 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 4.1240 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1206 1.0894 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 1.8152 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 0.4636 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -0.4144 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 1.1467 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 0.6781 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7384 5.0349 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 -1.0375 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0404 -0.8241 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 -2.3287 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0653 -3.4061 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -1.9016 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1306 -3.1927 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 -1.6512 3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9041 -3.1546 3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -1.9800 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 0.1284 3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 0.6180 2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6752 0.7780 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 -2.0625 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 -1.4006 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 -2.9623 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8131 -2.6738 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 2.5102 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4503 -0.6112 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5201 -0.0481 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5875 -2.8922 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 1.5654 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4101 -1.8599 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 2.4490 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 4.2969 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 4.4471 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 -0.7084 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 -1.3013 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -0.0827 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 -0.7187 -3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 1.0927 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -0.0441 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 6.9316 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 -4.0315 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 37 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
5 33 1 0 0 0 0
5 35 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 32 2 0 0 0 0
10 34 1 0 0 0 0
10 66 1 0 0 0 0
11 34 2 0 0 0 0
12 20 1 0 0 0 0
12 30 1 0 0 0 0
12 53 1 0 0 0 0
13 23 1 0 0 0 0
13 28 1 0 0 0 0
13 57 1 0 0 0 0
14 25 1 0 0 0 0
14 32 1 0 0 0 0
14 60 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 31 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 34 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 39 1 0 0 0 0
37 38 2 0 0 0 0
38 40 1 0 0 0 0
39 40 2 0 0 0 0
40 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S)-3-[[(2S)-2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
4.2 InChI
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
4.3 InChIKey
SCVHJVCATBPIHN-SJCJKPOMSA-N
4.4 Canonical SMILES
CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C
4.5 Isomeric SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C
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)
