3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-3.4365 -0.4241 -1.2130 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 2.3296 2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7231 0.5873 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1242 2.2062 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 1.0010 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 -0.6899 2.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7074 0.7396 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2015 0.5452 -2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 1.5817 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 0.9922 0.6641 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 -0.1236 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 -0.0111 0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9155 0.7194 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 1.3843 -0.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2761 -0.4957 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5147 0.5475 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4631 1.9122 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7117 2.0542 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 -1.9035 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 -0.1777 -2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8499 1.2202 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 0.6144 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -0.3816 0.6674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1558 -1.8096 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -0.3003 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 -2.4441 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -2.4936 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 -0.3283 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 0.7006 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5336 0.4358 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1619 -3.7624 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3640 -3.8119 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 0.5656 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3119 0.9894 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 -4.4462 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5839 2.4772 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 2.0050 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3649 0.1087 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 2.8880 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7281 -1.9678 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1286 -2.1835 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4197 -2.6568 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 0.8304 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0604 -0.2480 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6800 -0.8878 -3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 0.6063 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -0.1989 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6063 1.0141 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 0.1752 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 -1.9226 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4632 -2.0230 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1273 -0.3703 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7687 -1.3266 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 1.7062 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3683 0.4475 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9009 -4.2558 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8111 -4.3436 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5584 0.5331 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9464 0.5142 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -5.4722 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6349 2.6602 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3632 2.9719 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9669 2.9497 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 18 2 0 0 0 0
3 21 1 0 0 0 0
3 48 1 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 25 2 0 0 0 0
7 30 2 0 0 0 0
8 33 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 46 1 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
11 49 1 0 0 0 0
12 25 1 0 0 0 0
12 28 1 0 0 0 0
12 30 1 0 0 0 0
13 29 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 31 1 0 0 0 0
26 50 1 0 0 0 0
27 32 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
31 35 2 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
34 36 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4.2 InChI
InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
4.3 InChIKey
IVBHGBMCVLDMKU-GXNBUGAJSA-N
4.4 Canonical SMILES
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
4.5 Isomeric SMILES
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=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)
