3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
2.7576 1.9129 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0351 1.3973 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 1.9746 -1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -1.2242 0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7703 -0.4410 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0288 -1.6624 -1.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 3.2277 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 -0.0130 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 2.6376 1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 0.5842 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -3.5233 -0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 -4.1480 1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -5.5645 0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -5.8537 2.2757 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 2.5644 0.7574 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1209 1.1569 0.6916 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5866 3.6990 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 1.9349 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9603 4.7959 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 4.6434 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9831 1.5742 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5666 0.1215 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 1.9261 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 2.5964 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 1.6906 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1412 3.4777 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -1.1476 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0181 -2.3284 -0.8779 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9691 -0.4023 -1.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9511 -1.5397 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 -2.2832 -2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 -2.3367 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3563 -0.9040 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 -3.4215 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 -5.1221 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 1.9661 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 0.8395 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5866 3.4225 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 4.0522 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3093 3.0150 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1189 1.5726 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3316 5.7940 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 4.6101 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1654 5.2235 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 4.9360 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0655 1.7123 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5104 2.1975 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3192 -0.5474 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4062 -0.1427 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 3.8819 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 4.2798 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 2.5744 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8845 0.4451 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -2.3551 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 0.1092 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 -2.2278 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -1.1216 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 -3.1355 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 -1.3690 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -2.3081 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 -1.6674 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -2.7981 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8732 -4.3531 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -3.5816 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0084 -4.1048 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 -2.9568 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6599 -0.7801 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 -6.3418 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -5.1350 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 -6.6185 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9525 -5.6464 3.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 27 2 0 0 0 0
5 33 1 0 0 0 0
5 67 1 0 0 0 0
6 33 2 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
9 52 1 0 0 0 0
10 25 1 0 0 0 0
10 29 1 0 0 0 0
10 53 1 0 0 0 0
11 28 1 0 0 0 0
11 63 1 0 0 0 0
11 64 1 0 0 0 0
12 34 1 0 0 0 0
12 35 2 0 0 0 0
13 35 1 0 0 0 0
13 68 1 0 0 0 0
13 69 1 0 0 0 0
14 35 1 0 0 0 0
14 70 1 0 0 0 0
14 71 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 26 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
4.2 InChI
InChI=1S/C21H36N8O6/c1-12(22)19(33)29-10-4-6-14(29)17(31)26-11-16(30)28-9-3-7-15(28)18(32)27-13(20(34)35)5-2-8-25-21(23)24/h12-15H,2-11,22H2,1H3,(H,26,31)(H,27,32)(H,34,35)(H4,23,24,25)
4.3 InChIKey
ITZMJCSORYKOSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)N1CCCC1C(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)N
4.5 Isomeric SMILES
-
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)
