I3T
Summary
| Name: | (2S,5S,8S)-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione |
| Formula: | C30 H35 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 485.617 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H35N3O3/c1-18(2)14-26-28-23(22-13-12-21(16-24(22)31-28)36-20-10-6-7-11-20)17-27-29(34)32-25(30(35)33(26)27)15-19-8-4-3-5-9-19/h3-5,8-9,12-13,16,18,20,25-27,31H,6-7,10-11,14-15,17H2,1-2H3,(H,32,34)/t25-,26-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | BCLKUANFNNKGOD-QKDODKLFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[C@@H](Cc6ccccc6)C2=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH](Cc6ccccc6)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]5N1C(=O)[C@@H](NC5=O)Cc6ccccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1c2c(c3ccc(cc3[nH]2)OC4CCCC4)CC5N1C(=O)C(NC5=O)Cc6ccccc6 |
