3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
0.7623 -2.7531 -0.7673 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 -0.2812 2.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 3.0322 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 2.5793 1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 -2.9241 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 -3.8700 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 1.4718 0.8085 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1715 -2.0848 0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 -1.8137 1.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 -0.9382 -0.1619 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3108 -2.0384 0.4268 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2681 0.2026 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 4.0960 -0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0005 3.0521 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 2.0078 -0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3644 3.3932 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 2.4490 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 -0.8344 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2744 0.1365 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5647 5.0207 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 2.5586 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 -1.0414 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 -0.7904 1.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9267 0.3182 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 -1.1066 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 -0.0770 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 -1.3506 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -1.4508 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 -2.0147 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 -1.8925 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 0.6144 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 -0.7667 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 -2.2159 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 0.2683 -2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5314 -0.9563 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 4.7105 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 2.5235 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5798 3.5583 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 1.2260 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 2.8239 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 4.1331 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3539 3.0138 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 1.9344 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 -0.5632 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 5.5372 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 5.7814 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 4.4629 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 -1.4217 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 -0.0782 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8519 -0.3441 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -2.4053 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8279 0.5918 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 1.2121 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -2.1758 2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4670 -0.5712 2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -1.6339 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 -2.9912 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -2.4990 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0659 -1.4763 0.4331 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3707 -2.6550 1.5527 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6250 -2.3913 -0.0305 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3418 1.4243 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 -1.0094 -3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 -2.6342 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9633 -2.9351 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 0.8060 -3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 3.3961 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3054 -1.9331 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9281 -2.9721 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2647 0.2099 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8326 1.0859 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 28 1 0 0 0 0
2 19 2 0 0 0 0
3 21 1 0 0 0 0
3 67 1 0 0 0 0
4 21 2 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 51 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
9 58 1 0 0 0 0
10 33 1 0 0 0 0
10 35 2 0 0 0 0
11 35 1 0 0 0 0
11 68 1 0 0 0 0
11 69 1 0 0 0 0
12 35 1 0 0 0 0
12 70 1 0 0 0 0
12 71 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 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
22 29 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 31 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
29 33 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 34 2 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
M ISO 3 59 2 60 2 61 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(trideuteriomethyl)-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
4.2 InChI
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1/i2D3
4.3 InChIKey
KXNPVXPOPUZYGB-HKEDOSAWSA-N
4.4 Canonical SMILES
CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
4.5 Isomeric SMILES
[2H]C([2H])([2H])C1CC2=C(C(=CC=C2)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CC[C@H](C[C@@H]3C(=O)O)C)NC1
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)
