CI9
Summary
| Name: | N-{[(1S)-1-carboxy-5-{4-[13-(2,4-dinitroanilino)-2,5,8,11-tetraoxatridecan-1-yl]-1H-1,2,3-triazol-1-yl}pentyl]carbamoyl}-L-glutamic acid |
| Formula: | C29 H42 N8 O15 |
| Formal charge: | 0 |
| Formula weight: | 742.688 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{[(1S)-1-carboxy-5-{4-[13-(2,4-dinitroanilino)-2,5,8,11-tetraoxatridecan-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-[(2,4-dinitrophenyl)amino]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)COCCOCCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C29H42N8O15/c38-26(39)7-6-24(28(42)43)32-29(44)31-23(27(40)41)3-1-2-9-35-18-20(33-34-35)19-52-16-15-51-14-13-50-12-11-49-10-8-30-22-5-4-21(36(45)46)17-25(22)37(47)48/h4-5,17-18,23-24,30H,1-3,6-16,19H2,(H,38,39)(H,40,41)(H,42,43)(H2,31,32,44)/t23-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | OZXNUTGMCCPZLB-ZEQRLZLVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCNc2ccc(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(COCCOCCOCCOCCNc2ccc(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-])NCCOCCOCCOCCOCc2cn(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-])NCCOCCOCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |
