JVU
Summary
| Name: | 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
| Formula: | C44 H61 N9 O5 |
| Formal charge: | 0 |
| Formula weight: | 796.012 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(5~{R},8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C44H61N9O5/c45-21-8-6-17-35-40(55)48-22-9-7-18-36(53-44(46)47)42(57)52-37(25-29-11-2-1-3-12-29)41(56)49-28-32-14-10-13-30(23-32)27-39(54)50-38(43(58)51-35)26-31-19-20-33-15-4-5-16-34(33)24-31/h4-5,10,13-16,19-20,23-24,29,35-38H,1-3,6-9,11-12,17-18,21-22,25-28,45H2,(H,48,55)(H,49,56)(H,50,54)(H,51,58)(H,52,57)(H4,46,47,53)/t35-,36+,37+,38-/m0/s1 |
| InChIKey | InChI | 1.06 | PWOFAKYENGEQKJ-LQDUMDOSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[C@@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4 |
| SMILES | CACTVS | 3.385 | NCCCC[CH]1NC(=O)[CH](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](NC1=O)CC3CCCCC3)Cc4ccc5ccccc5c4)CCCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)CC3C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5CCCCC5)NC(=N)N)CCCCN |
