3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
77 77 0 1 0 0 0 0 0999 V2000
-2.1692 -0.6927 1.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7838 -1.9055 -2.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 5.1154 -0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 3.6741 1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -1.7930 0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7836 -0.3096 -0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3863 -1.9441 -1.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5991 -3.5403 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -2.2186 -0.0784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5781 0.3529 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4104 -1.2123 -0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1068 -1.0123 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 -1.6713 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 -4.6341 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 -3.3774 2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 -4.0465 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6154 0.8550 -0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9941 0.7222 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5380 1.0048 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 0.9362 -1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 0.4714 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 -0.6854 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 1.9186 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6471 -0.6599 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7462 1.6530 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 0.3448 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 1.4321 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5531 -3.2991 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3916 3.1024 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 0.6774 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1415 1.7646 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 1.3872 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 3.6323 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 3.9579 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 -2.4345 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -1.5396 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 -1.5423 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 -4.3939 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 -5.6027 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 -4.7632 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 -4.3565 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -2.9097 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4084 -2.7969 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 -5.0075 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0799 -4.1850 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 -3.3402 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 1.2136 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 0.9039 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 2.0788 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5624 0.5632 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 0.5104 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3795 2.0275 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 0.7288 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4684 0.0942 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 -1.4773 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 -0.0190 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6680 -0.6479 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 -1.7013 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 1.6868 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0367 -0.3640 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0571 -1.5703 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5014 -0.9190 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2102 2.4279 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5901 1.3295 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1489 2.1058 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7423 -0.2057 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 1.7453 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 -3.8248 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9367 -3.3115 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 -3.8729 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9925 0.3842 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8208 2.3159 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 1.6459 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 3.8179 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5661 2.9613 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4242 4.5746 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 5.6932 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 34 1 0 0 0 0
3 77 1 0 0 0 0
4 34 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 37 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 55 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 29 2 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 30 1 0 0 0 0
26 66 1 0 0 0 0
27 31 2 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 32 2 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
4.2 InChI
InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1
4.3 InChIKey
CNTMOLDWXSVYKD-PSRNMDMQSA-N
4.4 Canonical SMILES
CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CC=CC=C1)NC
4.5 Isomeric SMILES
CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CC=CC=C1)NC
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)
