A1H1T
Summary
| Name: | [5-[2-(dipyridin-2-ylamino)ethanoylamino]pentyl-[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]amino]oxyiron |
| Formula: | C37 H56 Fe N9 O9 |
| Formal charge: | 0 |
| Formula weight: | 826.74 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [5-[2-(dipyridin-2-ylamino)ethanoylamino]pentyl-[4-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidanylidene-butanoyl]-oxidanyl-amino]pentylamino]-4-oxidanylidene-butanoyl]amino]oxyiron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H56N9O9.Fe/c1-30(47)44(53)26-12-2-7-23-40-33(48)17-19-36(51)45(54)27-13-3-8-24-41-34(49)18-20-37(52)46(55)28-14-4-9-25-42-35(50)29-43(31-15-5-10-21-38-31)32-16-6-11-22-39-32;/h5-6,10-11,15-16,21-22,53-54H,2-4,7-9,12-14,17-20,23-29H2,1H3,(H,40,48)(H,41,49)(H,42,50);/q-3;+3 |
| InChIKey | InChI | 1.06 | ZJFPAJNOWQURRC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [Fe+3].CC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CN(c1ccccn1)c2ccccn2 |
| SMILES | CACTVS | 3.385 | [Fe+3].CC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N([OH-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CN(c1ccccn1)c2ccccn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CN(c1ccccn1)c2ccccn2)[O-][Fe+3])[OH-])[OH-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CN(c1ccccn1)c2ccccn2)[O-][Fe+3])[OH-])[OH-] |
