A1BDT
Summary
| Name: | N,N'-[butane-1,4-diylbis(azanediylpropane-3,1-diyl)]bis[3-(3,4-dihydroxyphenyl)propanamide] |
| Formula: | C28 H42 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 530.656 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N,N'-[butane-1,4-diylbis(azanediylpropane-3,1-diyl)]bis[3-(3,4-dihydroxyphenyl)propanamide] |
| OpenEye OEToolkits | 3.1.0.0 | 3-[3,4-bis(oxidanyl)phenyl]-~{N}-[3-[4-[3-[3-[3,4-bis(oxidanyl)phenyl]propanoylamino]propylamino]butylamino]propyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O |
| InChI | InChI | 1.06 | InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) |
| InChIKey | InChI | 1.06 | IOLDDENZPBFBHV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O |
| SMILES | CACTVS | 3.385 | Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(c(c2)O)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(c(c2)O)O)O)O |
