3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-4.1989 0.8197 1.5717 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 0.8675 -3.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -3.9679 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9892 1.6810 1.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 3.2753 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 0.1958 -0.9965 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 2.3172 -1.2297 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -3.0520 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 3.6195 -0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 0.8114 0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4606 2.2432 0.1474 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5333 0.1114 1.4867 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6142 2.4691 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -1.4069 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1534 -1.9878 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7626 1.0985 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 -3.5165 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 -4.1235 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 -3.7148 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6186 -1.1644 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 -2.5857 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 -0.1027 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 1.2943 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 2.3176 0.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7141 2.5011 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 0.8298 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 3.0070 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0120 0.4289 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4237 3.0751 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 2.9538 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1819 -1.7568 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 -1.8023 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 -0.7533 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2745 3.1582 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6566 -1.5905 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 -1.6874 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6528 -3.9267 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 -3.8155 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -5.2172 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 -3.8743 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 -1.1529 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 -0.8857 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 -3.2698 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -2.6332 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 -0.0701 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 -0.4131 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -2.8742 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2234 1.2309 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 1.6242 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 2.0140 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8936 3.5349 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 4.2813 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9089 1.7950 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 53 1 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 51 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid
4.2 InChI
InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1
4.3 InChIKey
BAQMYDQNMFBZNA-MNXVOIDGSA-N
4.4 Canonical SMILES
C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)N)NC(=O)N2
4.5 Isomeric SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2
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)
