A1C21
Summary
| Name: | 4-oxo-4-[(2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}ethyl)amino]butanoic acid |
| Formula: | C22 H38 N6 O10 |
| Formal charge: | 0 |
| Formula weight: | 546.571 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-oxo-4-[(2-{2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetamido}ethyl)amino]butanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | 4-oxidanylidene-4-[2-[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CCC(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CCN(CC1)CC(=O)O)CC(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C22H38N6O10/c29-17(1-2-19(31)32)23-3-4-24-18(30)13-25-5-7-26(14-20(33)34)9-11-28(16-22(37)38)12-10-27(8-6-25)15-21(35)36/h1-16H2,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38) |
| InChIKey | InChI | 1.06 | PAUKHVCHLHGUBL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCC(=O)NCCNC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCC(=O)NCCNC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1CN(CCN(CCN(CCN1CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1CN(CCN(CCN(CCN1CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O |
