1N
Summary
| Name: | 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine |
| Formula: | C28 H37 N13 O2 |
| Formal charge: | 0 |
| Formula weight: | 587.679 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidophenoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H37N13O2/c29-25(30)38-16-3-1-15(2-4-16)37-21-13-22(41-28(35)36)24(43-20-11-7-18(8-12-20)40-27(33)34)14-23(21)42-19-9-5-17(6-10-19)39-26(31)32/h1-12,21-24,37H,13-14H2,(H4,29,30,38)(H4,31,32,39)(H4,33,34,40)(H4,35,36,41)/t21-,22+,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | PKMXMBXOZUEHDV-UARRHKHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)N[C@@H]1C[C@H](Nc2ccc(NC(N)=N)cc2)[C@H](C[C@H]1Oc3ccc(NC(N)=N)cc3)Oc4ccc(NC(N)=N)cc4 |
| SMILES | CACTVS | 3.385 | NC(=N)N[CH]1C[CH](Nc2ccc(NC(N)=N)cc2)[CH](C[CH]1Oc3ccc(NC(N)=N)cc3)Oc4ccc(NC(N)=N)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(/N)\Nc1ccc(cc1)N[C@H]2C[C@H]([C@@H](C[C@@H]2Oc3ccc(cc3)N/C(=N\[H])/N)Oc4ccc(cc4)N/C(=N/[H])/N)N/C(=N/[H])/N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1NC2CC(C(CC2Oc3ccc(cc3)NC(=N)N)Oc4ccc(cc4)NC(=N)N)NC(=N)N)NC(=N)N |
