X5F
Summary
| Name: | 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid |
| Formula: | C24 H29 N5 O10 S |
| Formal charge: | 0 |
| Formula weight: | 579.58 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl}-6-({2-[2-(4-sulfamoylbenzamido)ethoxy]ethyl}amino)benzoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(N)(=O)c1ccc(cc1)C(=O)NCCOCCNc1cccc(C(=O)NC(CCC(=O)O)C(N)=O)c1C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C24H29N5O10S/c25-21(32)18(8-9-19(30)31)29-23(34)16-2-1-3-17(20(16)24(35)36)27-10-12-39-13-11-28-22(33)14-4-6-15(7-5-14)40(26,37)38/h1-7,18,27H,8-13H2,(H2,25,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H2,26,37,38)/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | BGBYSJKQYBBRTL-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@@H](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O |
| SMILES | CACTVS | 3.385 | NC(=O)[CH](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)N |
