3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
6.3758 0.3352 2.9486 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 1.9394 1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 1.1070 -2.5354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 3.5418 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 1.3893 -0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6332 0.9620 -0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4097 0.6404 -1.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8643 0.1264 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4012 0.1594 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 1.4788 -0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0309 -1.2199 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8004 0.7140 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 -0.1132 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 1.1093 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 1.2081 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -1.3500 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6135 2.4516 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 1.0116 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 -0.1630 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 -1.8604 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 2.2857 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 -0.2578 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8151 0.0032 0.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6250 2.2360 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 -3.0740 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 -2.0330 -2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -1.1899 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 -3.7446 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0507 0.9477 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -3.2263 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 -3.5812 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 -1.7084 2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 -2.9019 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6019 2.7767 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 -0.2963 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4651 -0.5828 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8101 0.8216 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 1.9072 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 1.4397 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 -1.1645 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -1.9279 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7673 -1.6238 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3044 0.1721 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8822 0.6246 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5607 1.7772 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -1.1301 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 3.2430 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 -0.7907 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2645 -0.9248 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3254 -0.9512 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 3.1586 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1318 1.8434 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 -1.6473 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -0.2558 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 -4.6786 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6239 1.9412 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1279 1.0900 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 -3.7546 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 -4.5120 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 -1.1797 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2395 0.0636 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9646 1.5377 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -3.3046 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0484 3.7181 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 2.2540 3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 2.9629 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0851 -0.8023 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 67 1 0 0 0 0
2 17 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 23 1 0 0 0 0
7 61 1 0 0 0 0
7 62 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 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
12 45 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
16 20 1 0 0 0 0
16 26 2 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 27 2 0 0 0 0
21 24 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 29 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 31 2 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
27 32 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 33 2 0 0 0 0
32 60 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate
4.2 InChI
InChI=1S/C27H33N3O3S/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31)/t19-,25+/m1/s1
4.3 InChIKey
XVWPFYDMUFBHBF-CLOONOSVSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)OC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC3=CC=CC=C32
4.5 Isomeric SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32
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)
