AR8
Summary
| Name: | N-{[(1S)-1-carboxy-5-{4-[25-(2,4-dinitroanilino)-2,5,8,11,14,17,20,23-octaoxapentacosan-1-yl]-1H-1,2,3-triazol-1-yl}pentyl]carbamoyl}-L-glutamic acid |
| Formula: | C37 H58 N8 O19 |
| Formal charge: | 0 |
| Formula weight: | 918.899 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{[(1S)-1-carboxy-5-{4-[25-(2,4-dinitroanilino)-2,5,8,11,14,17,20,23-octaoxapentacosan-1-yl]-1H-1,2,3-triazol-1-yl}pentyl]carbamoyl}-L-glutamic acid |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[[(2~{S})-6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[(2,4-dinitrophenyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(CCC(=O)O)NC(=O)NC(CCCCn1cc(nn1)COCCOCCOCCOCCOCCOCCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)O |
| InChI | InChI | 1.06 | 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,(H,46,47)(H,48,49)(H,50,51)(H2,39,40,52)/t31-,32-/m0/s1 |
| InChIKey | InChI | 1.06 | FYBZEJITZIQBMD-ACHIHNKUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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 | 3.385 | 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 | 3.1.0.0 | 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 | 3.1.0.0 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |
