ARK
Summary
| Name: | N-({(1S)-1-carboxy-5-[4-({2-[2-(2,4-dinitroanilino)ethoxy]ethoxy}methyl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid |
| Formula: | C25 H34 N8 O13 |
| Formal charge: | 0 |
| Formula weight: | 654.583 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-({(1S)-1-carboxy-5-[4-({2-[2-(2,4-dinitroanilino)ethoxy]ethoxy}methyl)-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-[(2,4-dinitrophenyl)amino]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)COCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C25H34N8O13/c34-22(35)7-6-20(24(38)39)28-25(40)27-19(23(36)37)3-1-2-9-31-14-16(29-30-31)15-46-12-11-45-10-8-26-18-5-4-17(32(41)42)13-21(18)33(43)44/h4-5,13-14,19-20,26H,1-3,6-12,15H2,(H,34,35)(H,36,37)(H,38,39)(H2,27,28,40)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | OQIINLUFBJKBAR-PMACEKPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc(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(COCCOCCNc2ccc(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-])NCCOCCOCc2cn(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-])NCCOCCOCc2cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |
