3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
-1.9177 -1.5101 -1.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 -2.1444 -0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 -1.3484 1.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3671 -0.4165 -1.1650 O 0 5 0 0 0 0 0 0 0 0 0 0
9.0754 -1.4198 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 -2.5718 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 -1.0232 0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -0.8754 2.4941 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -0.3328 -0.8284 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 4.1072 1.6601 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 6.1486 2.7559 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 6.1880 0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6188 -0.8612 -0.2612 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.3583 -2.1112 1.0396 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6099 -3.2180 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -4.5287 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 -3.8464 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -4.9491 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -1.5170 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 -1.8123 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 -0.5152 1.1414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6641 -0.4204 -0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7723 0.4875 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 1.0870 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 1.8942 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -0.7547 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 1.1923 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 3.3869 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4877 2.3853 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3606 0.6499 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -0.4655 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 3.0359 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8247 1.3007 -3.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1203 2.4936 -2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 0.0210 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9798 -1.0831 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 5.3991 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6823 -0.1101 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3614 -1.2142 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2126 -0.7278 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 -1.3221 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 -3.4201 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 -2.9218 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -4.4106 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 -5.3127 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5765 -4.1605 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 -3.6953 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 -5.8655 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 -5.1768 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8214 -0.0349 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1363 -1.0087 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5688 -0.8924 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7353 0.0328 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0285 1.2596 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 1.2552 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 1.4842 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 1.5621 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 1.7225 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5018 -1.4756 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 -0.0383 3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 3.5676 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 3.7192 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 0.1151 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 2.8164 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9148 -0.2721 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 3.9636 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9574 0.8796 -4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 3.0001 -3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 0.5044 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 -1.4826 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3149 0.2807 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7403 -1.7003 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 5.7085 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6248 7.1598 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 5.7978 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 7.1973 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 2 0 0 0 0
3 26 2 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
7 51 1 0 0 0 0
8 21 1 0 0 0 0
8 59 1 0 0 0 0
8 60 1 0 0 0 0
9 26 1 0 0 0 0
9 31 1 0 0 0 0
9 63 1 0 0 0 0
10 28 1 0 0 0 0
10 37 2 0 0 0 0
11 37 1 0 0 0 0
11 73 1 0 0 0 0
11 74 1 0 0 0 0
12 37 1 0 0 0 0
12 75 1 0 0 0 0
12 76 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 32 1 0 0 0 0
29 64 1 0 0 0 0
30 33 2 0 0 0 0
30 65 1 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
35 38 1 0 0 0 0
35 69 1 0 0 0 0
36 39 2 0 0 0 0
36 70 1 0 0 0 0
38 40 2 0 0 0 0
38 71 1 0 0 0 0
39 40 1 0 0 0 0
39 72 1 0 0 0 0
M CHG 2 4 -1 13 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
4.2 InChI
InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21-,22+,23?/m1/s1
4.3 InChIKey
YDMBNDUHUNWWRP-AXWGZAFASA-N
4.4 Canonical SMILES
C1CCN(C(C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(CC3=CC=CC=C3)N
4.5 Isomeric SMILES
C1CCN(C(C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)[C@@H](CC3=CC=CC=C3)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)
