J12
Summary
| Name: | N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE |
| Formula: | C29 H43 N5 O8 S |
| Formal charge: | 0 |
| Formula weight: | 621.745 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-[(thiophen-2-ylacetyl)amino]benzamide |
| OpenEye OEToolkits | 1.5.0 | N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-(2-thiophen-2-ylethanoylamino)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc3cc(C(=O)NCCCN1CCN(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc4sccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c2)CC1 |
| SMILES | CACTVS | 3.341 | NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c2)CC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CC(=O)Nc2cc(cc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN |
| InChI | InChI | 1.03 | InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1 |
| InChIKey | InChI | 1.03 | ZIXIINLBMSXOQV-ADWZMSLQSA-N |
