3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
0.7901 -0.1732 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4128 -0.8185 -1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2689 -1.6545 2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3382 0.4897 1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0779 1.0537 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -0.1139 -0.4518 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 0.9527 -1.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3069 1.2860 -0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6112 2.7012 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.8725 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 2.0998 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 -1.2063 0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1432 0.2661 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 0.3801 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0058 -1.5808 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 -0.2708 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8506 0.0488 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 0.0592 -0.2990 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9199 -1.3584 -0.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9737 -0.6711 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -1.2807 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1989 -2.3355 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 -0.7461 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3775 1.1911 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 2.8660 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 3.4238 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 3.9210 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 2.4200 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 2.7357 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 1.6749 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 -2.0285 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 0.0415 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 1.4724 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 -1.9902 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 -2.3204 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 -0.4213 -3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 0.3538 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 0.4640 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -1.7810 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9653 -0.6900 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8513 -2.2924 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7410 -3.2848 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 -1.9253 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -2.5634 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9157 1.1614 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 0.4999 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 0.3010 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2616 -1.3342 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8244 -0.7968 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 -1.3241 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 50 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 18 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-1-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
4.2 InChI
InChI=1S/C16H27N3O4/c1-3-10(2)13(17)15(21)18-8-4-6-11(18)14(20)19-9-5-7-12(19)16(22)23/h10-13H,3-9,17H2,1-2H3,(H,22,23)/t10-,11-,12-,13-/m0/s1
4.3 InChIKey
FQYQMFCIJNWDQZ-CYDGBPFRSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)N
4.5 Isomeric SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N
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)
