AR8
Summary
| Name: | N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1,2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC ACID |
| Formula: | C37 H60 N8 O19 |
| Formal charge: | 2 |
| Formula weight: | 920.914 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[(1S)-5-{4-[25-({2,4-bis[hydroxy(oxo)ammonio]phenyl}amino)-2,5,8,11,14,17,20,23-octaoxapentacos-1-yl]-1H-1,2,3-triazol-1-yl}-1-carboxypentyl]carbamoyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.6.1 | [4-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(5S)-5-[[(2S)-1,5-dihydroxy-1,5-dioxo-pentan-2-yl]carbamoylamino]-6-hydroxy-6-oxo-hexyl]-1,2,3-triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(hydroxy-oxo-azaniumyl)phenyl]-hydroxy-oxo-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)O)cc2[N+](=O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.352 | OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C37H58N8O19/c46-34(47)7-6-32(36(50)51)40-37(52)39-31(35(48)49)3-1-2-9-43-26-28(41-42-43)27-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-59-14-13-58-12-11-57-10-8-38-30-5-4-29(44(53)54)25-33(30)45(55)56/h4-5,25-26,31-32,38H,1-3,6-24,27H2,(H5-2,39,40,46,47,48,49,50,51,52,53,54,55,56)/p+2/t31-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | DIUDJPQWCLVKSG-ACHIHNKUSA-P |
