3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-0.9514 0.7191 -2.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2167 -2.4567 -3.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0294 -3.0383 -1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 3.2697 0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -0.4223 -0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 2.1788 -0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 -2.6275 0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3869 0.7178 2.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 -2.9095 2.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 5.5956 -0.4748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -1.1979 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 -0.9435 -1.3825 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2162 0.0571 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 0.8281 0.1080 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5418 -0.2262 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 -0.1210 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 0.3738 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1474 1.0196 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 -1.3719 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 -2.2411 -1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 3.2984 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 -1.5718 2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0921 4.5871 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3750 -3.5175 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 -1.6748 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -1.9215 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 -0.2331 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 0.7927 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5190 0.5154 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 0.8634 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 -0.6485 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3757 -0.9917 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 0.3823 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 -0.3859 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 -0.7030 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 2.3055 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3443 1.7786 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 1.4487 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 -2.8593 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8769 -0.8223 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0706 0.3400 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7869 1.5809 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 4.9046 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6762 4.4366 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -4.5857 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -3.3070 -3.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5194 6.4697 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 5.7936 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 20 1 0 0 0 0
2 46 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
7 39 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 22 1 0 0 0 0
9 24 2 0 0 0 0
10 23 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
21 23 1 0 0 0 0
22 40 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
4.2 InChI
InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1
4.3 InChIKey
MVORZMQFXBLMHM-QWRGUYRKSA-N
4.4 Canonical SMILES
C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)CN
4.5 Isomeric SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN
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)
