JB7
Summary
| Name: | N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid |
| Synonyms: | (S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxypentyl)ureido)pentanedioic acid |
| Formula: | C21 H28 Br N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 530.366 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-6-[(4-bromophenyl)methyl-ethanoyl-amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)CN(C(=O)C)CCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H28BrN3O8/c1-13(26)25(12-14-5-7-15(22)8-6-14)11-3-2-4-16(19(29)30)23-21(33)24-17(20(31)32)9-10-18(27)28/h5-8,16-17H,2-4,9-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | ARLQMQGVVFXZCW-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1 |
| SMILES | CACTVS | 3.385 | CC(=O)N(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)Cc1ccc(Br)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1ccc(cc1)Br |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)N(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)Cc1ccc(cc1)Br |
