IBW
Summary
| Name: | 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-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: | C41 H62 N10 O5 |
| Formal charge: | 0 |
| Formula weight: | 774.995 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-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-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/C41H62N10O5/c42-18-6-4-16-32-39(55)50-35(23-28-12-8-14-30(20-28)25-43)37(53)46-19-7-5-17-33(51-41(44)45)40(56)49-34(22-27-10-2-1-3-11-27)38(54)47-26-31-15-9-13-29(21-31)24-36(52)48-32/h8-9,12-15,20-21,27,32-35H,1-7,10-11,16-19,22-26,42-43H2,(H,46,53)(H,47,54)(H,48,52)(H,49,56)(H,50,55)(H4,44,45,51)/t32-,33+,34+,35-/m0/s1 |
| InChIKey | InChI | 1.06 | DPTLNWDOXCDXJB-FLLNZLDLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)[C@@H](CC3CCCCC3)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc4cccc(CN)c4)NC1=O)NC(N)=N)c2 |
| SMILES | CACTVS | 3.385 | NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CCCCNC(=O)[CH](Cc4cccc(CN)c4)NC1=O)NC(N)=N)c2 |
| 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)CCCCN)Cc4cccc(c4)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2cc(c1)CNC(=O)C(NC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CCCCN)Cc3cccc(c3)CN)NC(=N)N)CC4CCCCC4 |
