KPO
Summary
| Name: | 1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-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: | C37 H49 N9 O5 |
| Formal charge: | 0 |
| Formula weight: | 699.842 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-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/C37H49N9O5/c38-16-5-3-12-29-34(49)41-17-6-4-13-30(46-37(39)40)35(50)43-23-33(48)42-22-26-9-7-8-24(18-26)21-32(47)44-31(36(51)45-29)20-25-14-15-27-10-1-2-11-28(27)19-25/h1-2,7-11,14-15,18-19,29-31H,3-6,12-13,16-17,20-23,38H2,(H,41,49)(H,42,48)(H,43,50)(H,44,47)(H,45,51)(H4,39,40,46)/t29-,30+,31-/m0/s1 |
| InChIKey | InChI | 1.06 | NLCKEQZZDLBRBR-YPKYBTACSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4 |
| SMILES | CACTVS | 3.385 | NCCCC[CH]1NC(=O)[CH](Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)CNC(=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)CNC1=O)Cc3ccc4ccccc4c3)CCCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)CC3C(=O)NC(C(=O)NCCCCC(C(=O)NCC(=O)NCc4cccc(c4)CC(=O)N3)NC(=N)N)CCCCN |
