A1IY5
Summary
| Name: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-3-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione |
| Formula: | C33 H48 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 564.759 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-3-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H48N4O4/c38-30-24-32(40)37-29(23-27-18-15-20-34-25-27)33(41)35-21-14-9-7-5-3-1-2-4-6-8-13-19-31(39)36-28(30)22-26-16-11-10-12-17-26/h10-12,15-18,20,25,28-30,38H,1-9,13-14,19,21-24H2,(H,35,41)(H,36,39)(H,37,40)/t28-,29-,30-/m0/s1 |
| InChIKey | InChI | 1.06 | RYGGELGJKGMCRW-DTXPUJKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CC(=O)N[C@@H](Cc2cccnc2)C(=O)NCCCCCCCCCCCCCC(=O)N[C@H]1Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | O[CH]1CC(=O)N[CH](Cc2cccnc2)C(=O)NCCCCCCCCCCCCCC(=O)N[CH]1Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@H]2[C@H](CC(=O)N[C@H](C(=O)NCCCCCCCCCCCCCC(=O)N2)Cc3cccnc3)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2C(CC(=O)NC(C(=O)NCCCCCCCCCCCCCC(=O)N2)Cc3cccnc3)O |
