3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
3.8193 -0.8392 -2.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 -1.7991 2.9178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -3.0372 -1.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3615 0.3509 -0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2947 2.1564 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 -0.9314 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 -2.7677 0.8429 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7518 0.8579 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0361 0.0260 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 1.6970 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -0.0429 -0.9554 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2462 0.8995 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7403 2.5677 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0163 1.7385 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2826 0.7859 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 -0.0632 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 -0.4174 0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7814 0.4649 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -0.2432 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 -1.7210 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 -2.3286 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 0.6637 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5193 0.0014 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 0.8550 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0352 0.1238 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2643 1.0024 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 1.5362 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9198 -0.7329 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2362 -0.5107 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 1.0419 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 2.3720 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 -0.7231 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1306 0.2672 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4558 1.5614 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8626 3.3266 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 3.1038 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9505 1.0786 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 2.4005 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 1.4293 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 1.4451 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 -0.6659 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 0.5909 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 0.0761 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 0.7443 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6115 1.3953 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 -1.5647 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -1.1541 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 -0.5422 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 1.5783 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 0.9723 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 -3.7434 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 -0.9228 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 -0.3018 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9536 1.1872 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6339 1.7640 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2186 -0.7613 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8869 -0.1902 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1627 0.9160 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 46 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 26 1 0 0 0 0
4 58 1 0 0 0 0
5 26 2 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[(4S)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl]heptanoic acid
4.2 InChI
InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m0/s1
4.3 InChIKey
ZIDQIOZJEJFMOH-JKSUJKDBSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O
4.5 Isomeric SMILES
C1CCC(CC1)[C@@H](CCN2[C@H](C(=O)NC2=O)CCCCCCC(=O)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)
