OKD
Summary
| Name: | N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC ACID |
| Formula: | C24 H41 N5 O12 |
| Formal charge: | 0 |
| Formula weight: | 591.609 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({(1S)-1-carboxy-5-[4-(2,5,8,11,14-pentaoxapentadec-1-yl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-[[(2S)-1-hydroxy-6-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCOC)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn1 |
| SMILES | CACTVS | 3.352 | COCCOCCOCCOCCOCc1cn(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | COCCOCCOCCOCCOCc1cn(nn1)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | COCCOCCOCCOCCOCc1cn(nn1)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H41N5O12/c1-37-8-9-38-10-11-39-12-13-40-14-15-41-17-18-16-29(28-27-18)7-3-2-4-19(22(32)33)25-24(36)26-20(23(34)35)5-6-21(30)31/h16,19-20H,2-15,17H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | USQOBCXXBZGYAH-PMACEKPBSA-N |
