A1AE2
Summary
| Name: | (2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol |
| Formula: | C33 H51 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 581.789 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[3-[1-[4-[4-[(2~{S})-2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]butyl]-1,2,3-triazol-4-yl]propylamino]-3-(2-propylphenoxy)propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)NCC(O)COc1ccc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C33H51N5O4/c1-4-10-28-12-5-6-14-33(28)42-25-30(39)21-34-19-9-13-29-23-38(37-36-29)20-8-7-11-27-15-17-32(18-16-27)41-24-31(40)22-35-26(2)3/h5-6,12,14-18,23,26,30-31,34-35,39-40H,4,7-11,13,19-22,24-25H2,1-3H3 |
| InChIKey | InChI | 1.06 | YQSRDTSIHACZCZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1ccccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C@@H](O)CNC(C)C)cc3)nn2 |
| SMILES | CACTVS | 3.385 | CCCc1ccccc1OC[CH](O)CNCCCc2cn(CCCCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCc1ccccc1OC[C@H](CNCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(cc3)OCC(CNC(C)C)O)O |
