3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
-7.4686 1.4753 0.4794 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 -4.6510 0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 0.2446 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 -2.9731 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0512 0.1713 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2928 1.9981 -0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5256 -1.7460 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 1.2055 0.4909 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -2.9546 -1.3051 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5888 3.8047 -0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 -2.5306 -0.8646 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6754 -3.7836 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 -3.9609 0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5588 -2.5338 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 0.3012 1.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4604 0.9838 2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 -0.3891 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 -2.8483 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 1.6621 3.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 2.0419 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 -0.0870 3.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 1.0638 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 -3.2341 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9016 2.1564 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 -1.9776 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0566 -1.5988 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 -1.1892 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 -0.4315 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 -0.0219 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 0.3569 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8395 3.0143 -1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9153 1.5639 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6191 2.8770 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2788 2.8052 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3765 3.3699 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6080 3.1793 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4604 2.6359 -1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 -1.9513 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 -4.6692 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 -3.6240 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 -4.5048 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4545 -2.4652 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 -2.1533 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 -0.3926 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 2.0886 4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 2.4779 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2128 0.9458 3.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 2.6056 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 2.7719 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 1.6014 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 -0.8614 3.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0750 -0.5784 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 0.3580 4.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 1.9535 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -5.5208 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -2.8231 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -3.7957 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9456 -3.8889 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 2.1031 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 3.1244 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7831 -2.2015 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 -1.4750 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0746 -0.1515 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 0.5761 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 2.9815 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6519 3.9961 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 3.1416 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4925 2.9145 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 4.4552 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4906 3.7043 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5086 2.4857 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 36 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 22 2 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 54 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
9 56 1 0 0 0 0
10 33 1 0 0 0 0
10 36 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 30 2 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 33 2 0 0 0 0
33 35 1 0 0 0 0
34 37 3 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-prop-2-ynoxyacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
4.2 InChI
InChI=1S/C27H34N4O5S/c1-6-11-36-15-22(33)30-24(27(3,4)5)26(35)31-14-20(32)12-21(31)25(34)28-13-18-7-9-19(10-8-18)23-17(2)29-16-37-23/h1,7-10,16,20-21,24,32H,11-15H2,2-5H3,(H,28,34)(H,30,33)/t20-,21+,24-/m1/s1
4.3 InChIKey
UGJHKPQUMUDIQJ-ZFGGDYGUSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCC#C)O
4.5 Isomeric SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCC#C)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)
