| Properties | Image |
|---|
| MNX_ID | MNXM104853 |
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| reference | chebi:68031 |
| formula | C32H40Br2N10O4 |
| global charge | 0 |
| mol weight | 788.546 |
| InChIKey | AFCHPUCHYPXZGZ-GWTOPCPNSA-N |
| InChI | InChI=1S/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31+,32+/m1/s1 |
| SMILES | N=C(N)NCCCCNC(=O)[C@@]1(O)[C@H](C2=CNC3=C2C=CC(Br)=C3)[C@@](O)(CC2=CNC3=C2C=CC(Br)=C3)C(=O)N1CCCCNC(=N)N |
MNX internals
| InChI (mnx) | InChI=1/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31+,32+/m1/s1 |
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| SMILES (mnx) | [CH2:1]([CH2:2][CH2:10][NH:40][C:29](=[NH:35])[NH2:36])[CH2:9][N:39]=[C:27]([C@@:32]1([OH:48])[C@H:26]([C:23]2=[CH:17][NH:43][C:25]3=[C:22]2[CH:8]=[CH:6][C:20]([Br:34])=[CH:14]3)[C@:31]([CH2:15][C:18]2=[CH:16][NH:42][C:24]3=[C:21]2[CH:7]=[CH:5][C:19]([Br:33])=[CH:13]3)([OH:47])[C:28](=[O:46])[N:44]1[CH2:12][CH2:4][CH2:3][CH2:11][NH:41][C:30](=[NH:37])[NH2:38])[OH:45] |
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