JX5
Summary
| Name: | (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid |
| Formula: | C20 H25 I N4 O9 |
| Formal charge: | 0 |
| Formula weight: | 592.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H25IN4O9/c21-12-5-3-11(4-6-12)17(29)22-9-1-2-15(26)24-14(19(32)33)10-23-20(34)25-13(18(30)31)7-8-16(27)28/h3-6,13-14H,1-2,7-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | AOGSPOQTLUVJFT-UONOGXRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH](NC(=O)NC[CH](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NCCCC(=O)N[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)I |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)NCCCC(=O)NC(CNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)I |
