3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-1.2042 -0.0024 -1.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 0.7913 1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 0.4413 3.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9633 0.7047 -0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 1.9507 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 0.5126 2.1567 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 -0.1781 -1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 0.9617 -0.6951 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1128 -1.4009 -2.0824 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6523 3.0936 0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3163 2.2361 -0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7831 4.2669 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 3.6560 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 2.9306 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 1.8868 2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 0.8240 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 0.5969 -0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0874 -0.1390 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 1.2501 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1717 -0.1043 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3673 0.0567 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 -1.5155 2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2364 -0.0582 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 -2.0465 3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7532 -1.0002 -2.4353 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7502 0.4537 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 -1.3934 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 -2.0580 4.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -3.4588 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7435 -0.3055 -3.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2353 -0.0435 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 -2.4061 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5360 1.3162 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -1.7132 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5060 0.3215 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 -3.7385 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8066 1.6812 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 -3.0457 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0970 -2.4500 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2916 1.1838 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 -4.0584 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 3.2722 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 2.1436 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 5.1204 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 4.6182 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 4.2139 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 3.6651 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 2.7055 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 3.8941 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 2.1061 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 1.9478 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 1.5426 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7691 -1.1700 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 -0.2067 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 -0.8511 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 1.3867 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3634 0.1384 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 -2.1528 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -1.5247 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2214 -1.4131 3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 -1.8822 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7465 -2.6997 5.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -1.0807 5.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 -2.4584 4.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 -3.8110 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 -3.4839 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 -4.1674 2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3723 0.5925 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 -0.9721 -4.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 0.0116 -4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5903 -1.7583 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6501 -0.6989 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0922 -2.1706 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 1.7127 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 -0.9492 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8821 -0.0615 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5569 -4.5268 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4180 2.3534 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -3.2952 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5919 -3.3517 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6183 -2.1202 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1268 -2.7255 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2803 1.4692 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 -5.0958 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 23 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
7 55 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 56 1 0 0 0 0
9 25 1 0 0 0 0
9 39 1 0 0 0 0
9 71 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 60 1 0 0 0 0
25 30 1 0 0 0 0
25 61 1 0 0 0 0
26 31 2 0 0 0 0
26 33 1 0 0 0 0
27 32 2 0 0 0 0
27 34 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 35 1 0 0 0 0
31 72 1 0 0 0 0
32 36 1 0 0 0 0
32 73 1 0 0 0 0
33 37 2 0 0 0 0
33 74 1 0 0 0 0
34 38 2 0 0 0 0
34 75 1 0 0 0 0
35 40 2 0 0 0 0
35 76 1 0 0 0 0
36 41 2 0 0 0 0
36 77 1 0 0 0 0
37 40 1 0 0 0 0
37 78 1 0 0 0 0
38 41 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
40 83 1 0 0 0 0
41 84 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
4.2 InChI
InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
4.3 InChIKey
LSXUTRRVVSPWDZ-MKKUMYSQSA-N
4.4 Canonical SMILES
CC(C)CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O)C(C)NC)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4
4.5 Isomeric SMILES
C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC(C)C)NC
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)
