3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 58 0 0 0 0 0 0 0999 V2000
-1.0379 1.8100 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7133 -2.5813 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7549 -0.9542 0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 -2.7398 -0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 2.7190 -0.8608 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 -0.3525 -0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7497 -0.4044 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 1.2827 -0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7447 1.6668 2.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3954 -1.1412 0.6695 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6021 2.6857 0.9737 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6367 -0.2971 0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2539 -2.4340 1.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 -1.6204 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5156 -1.0599 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 1.4784 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 -0.5597 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6422 -2.4105 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 1.5893 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 0.7413 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 1.0257 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 2.8059 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 -1.5988 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 -4.0708 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 3.7971 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1718 -0.2419 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5608 0.2728 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 0.0648 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9480 1.6338 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8755 0.1470 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6854 -1.2535 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 0.4555 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -3.1585 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 -0.9152 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -0.2825 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 3.7202 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -4.0236 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 -4.7235 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -4.4478 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4885 0.4650 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6700 -1.1978 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 4.6117 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 3.4269 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 4.1527 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2200 0.3814 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 2.0411 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2366 -0.4284 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6514 0.3591 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 0.3832 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 0.9480 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 0.8181 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 2.5467 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0664 3.5209 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3908 0.6332 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6253 -0.4960 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2594 -2.5402 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6803 -3.2350 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 23 2 0 0 0 0
3 28 2 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
7 45 1 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
8 46 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 30 1 0 0 0 0
10 31 2 0 0 0 0
11 29 2 0 0 0 0
11 53 1 0 0 0 0
12 31 1 0 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
13 31 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
14 17 2 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 35 1 0 0 0 0
22 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
4.2 InChI
InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)
4.3 InChIKey
IDBIFFKSXLYUOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)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)
