Canonical SMILES: CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C61H79N15O12/c1-35(2)27-46(55(83)68-44(19-12-26-67-60(65)66-3)54(82)69-45(52(64)80)30-36-13-6-4-7-14-36)74-61(88)76-75-59(87)48(31-37-15-8-5-9-16-37)71-58(86)50(34-77)73-57(85)49(33-51(63)79)72-56(84)47(32-39-20-23-40-17-10-11-18-41(40)28-39)70-53(81)43(62)29-38-21-24-42(78)25-22-38/h4-11,13-18,20-25,28,35,43-50,77-78H,12,19,26-27,29-34,62H2,1-3H3,(H2,63,79)(H2,64,80)(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,84)(H,73,85)(H,75,87)(H3,65,66,67)(H2,74,76,88)/t43-,44+,45+,46+,47+,48+,49+,50+/m1/s1
Standard InChI Key: IHHPKTVZOVMJHK-GWANQGRHSA-N
Molfile:
RDKit 2D
88 92 0 0 0 0 0 0 0 0999 V2000
22.3355 -10.4388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0464 -10.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7633 -9.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7633 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0464 -11.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7639 -12.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4770 -10.8488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.1906 -10.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9039 -11.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9039 -10.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1906 -9.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6217 -10.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3308 -10.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0487 -9.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0487 -10.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3308 -11.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0487 -12.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0487 -12.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7624 -11.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.7618 -10.8451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.4756 -10.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1888 -11.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1888 -10.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4756 -9.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1888 -9.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.9067 -10.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.6157 -10.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3337 -9.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.3337 -10.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6157 -11.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3326 -12.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3337 -12.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0459 -11.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7623 -12.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7638 -12.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0490 -13.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0469 -10.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.7606 -10.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.4739 -11.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4739 -10.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1876 -10.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9008 -10.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6187 -9.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.6187 -10.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9008 -11.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6187 -12.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6187 -12.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3324 -11.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4721 -7.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.4721 -7.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7542 -6.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.1853 -6.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.3319 -10.8329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.0457 -10.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7588 -11.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.7588 -10.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0457 -9.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7588 -9.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7588 -8.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4726 -10.4165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.1858 -10.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9037 -9.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.9037 -10.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1858 -11.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9068 -12.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9037 -12.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6160 -11.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.3322 -12.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.3338 -12.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6191 -13.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6170 -10.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7627 -12.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4793 -13.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1971 -12.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1938 -12.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4766 -11.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9122 -13.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.9047 -9.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6156 -9.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3293 -9.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8998 -8.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6105 -7.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3272 -8.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0414 -7.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0402 -7.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3188 -6.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6076 -7.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0403 -7.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 7 1 0
10 12 1 0
15 20 1 0
23 26 1 0
29 37 1 0
40 41 1 0
44 53 1 0
56 60 1 0
63 71 1 0
1 2 1 0
2 4 1 0
4 3 2 0
2 5 1 1
5 6 1 0
7 8 1 0
8 10 1 1
10 9 2 0
8 11 1 0
12 13 1 0
13 15 1 0
15 14 2 0
13 16 1 6
16 17 1 0
17 18 2 0
17 19 1 0
20 21 1 0
21 23 1 1
23 22 2 0
21 24 1 0
24 25 1 0
26 27 1 0
27 29 1 0
29 28 2 0
27 30 1 6
30 32 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 31 1 0
37 38 1 0
38 40 1 0
40 39 2 0
41 42 1 0
42 44 1 0
44 43 2 0
42 45 1 6
45 46 1 0
46 47 1 0
46 48 1 0
49 50 1 0
50 51 1 0
50 52 2 0
53 54 1 0
54 56 1 0
56 55 2 0
54 57 1 1
57 58 1 0
58 59 1 0
59 49 1 0
60 61 1 0
61 63 1 0
63 62 2 0
61 64 1 6
64 66 1 0
65 66 2 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
70 65 1 0
6 72 2 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
76 6 1 0
74 77 1 0
11 78 1 0
78 79 2 0
79 80 1 0
80 83 2 0
82 81 2 0
81 78 1 0
82 83 1 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
87 82 1 0
51 88 1 0
M END