J21
Summary
| Name: | N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid |
| Formula: | C23 H31 Br N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 603.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-6-[[2-(2-acetamidoethoxy)-4-bromanyl-phenyl]carbonylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1c(OCCNC(=O)C)cc(Br)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H31BrN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | GEZLVAJRFLXCLD-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)NCCOc1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Br |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NCCOc1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)Br |
