UZZ
Summary
| Name: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine |
| Formula: | C33 H55 N11 O6 |
| Formal charge: | 0 |
| Formula weight: | 701.86 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H55N11O6/c34-15-7-4-12-24-30(48)38-17-9-6-14-25(44-33(36)37)31(49)41-21-28(46)40-20-27(45)39-19-23(18-22-10-2-1-3-11-22)29(47)42-26(32(50)43-24)13-5-8-16-35/h1-3,10-11,23-26H,4-9,12-21,34-35H2,(H,38,48)(H,39,45)(H,40,46)(H,41,49)(H,42,47)(H,43,50)(H4,36,37,44)/t23-,24-,25+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | PQMSGIZCMOTKLV-SSUZURRFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)[CH](CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CNC(=O)CNC1=O)Cc2ccccc2)CCCCN)CCCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2CNC(=O)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCCN)NC(=N)N |
