3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
0.7381 -0.6449 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 -0.4176 2.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 1.2501 0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 -0.5959 1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 0.7630 0.7597 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 0.0079 0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -0.9960 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 -2.0516 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 0.4181 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 -0.3755 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 -1.7868 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4592 0.6824 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7720 -1.2533 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 -0.1213 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2477 -2.6436 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7306 -0.1817 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 1.1908 0.4348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2513 2.5871 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 0.1620 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 3.6921 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1282 -0.8695 0.6111 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3779 -1.9250 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 4.2330 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 4.1726 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4024 -0.0785 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -2.7783 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 5.2545 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 5.1941 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3967 5.7351 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 -3.9577 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 -2.3875 -1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -4.7463 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -3.1762 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 -4.3556 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3535 -1.0688 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 -3.0549 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 -2.0672 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 0.5622 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 1.1811 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4636 -0.3069 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8964 -1.9382 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 -2.5285 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 1.6807 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4238 0.7023 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7855 -1.2112 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3111 -2.7727 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7196 -3.4357 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1218 -2.8083 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5583 0.7866 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7683 -0.4524 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6516 -0.0559 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 1.0938 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 1.1751 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 2.6886 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 2.7349 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 0.5739 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 -1.3615 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2171 -2.5726 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 -1.4390 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 3.8651 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 3.7595 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 5.6752 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 5.5679 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 6.5302 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 -4.2712 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3951 -1.4721 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 1.7185 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -5.6642 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 -2.8726 -2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 -4.9692 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 2 0 0 0 0
3 25 1 0 0 0 0
3 67 1 0 0 0 0
4 25 2 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 52 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 57 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
24 28 2 0 0 0 0
24 61 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
31 33 2 0 0 0 0
31 66 1 0 0 0 0
32 34 2 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-3-phenyl-2-[[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl]amino]propanoic acid
4.2 InChI
InChI=1S/C28H36N2O4/c1-19(2)22-13-15-23(16-14-22)26(31)29-24(17-20-9-5-3-6-10-20)27(32)30-25(28(33)34)18-21-11-7-4-8-12-21/h3-12,19,22-25H,13-18H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t22?,23?,24-,25-/m1/s1
4.3 InChIKey
XMXSUTQQSCOJBE-MQSUGXTHSA-N
4.4 Canonical SMILES
CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)O
4.5 Isomeric SMILES
CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)O
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)
