8W4
Summary
| Name: | N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide |
| Formula: | C36 H43 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 657.822 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 3-ethyl-9,11,11-trimethyl-10,10-bis(oxidanylidene)-~{N}-[(1~{S},2~{S})-1-oxidanyl-1-[(2~{S})-3-oxidanylidene-4-(phenylmethyl)piperazin-2-yl]-3-phenyl-propan-2-yl]-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraene-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cccc1)CC(NC(=O)c2cc4c3c(c2)c(CC)cn3CC(S(=O)(N4C)=O)(C)C)C(C6NCCN(Cc5ccccc5)C6=O)O |
| InChI | InChI | 1.03 | InChI=1S/C36H43N5O5S/c1-5-26-22-41-23-36(2,3)47(45,46)39(4)30-20-27(19-28(26)32(30)41)34(43)38-29(18-24-12-8-6-9-13-24)33(42)31-35(44)40(17-16-37-31)21-25-14-10-7-11-15-25/h6-15,19-20,22,29,31,33,37,42H,5,16-18,21,23H2,1-4H3,(H,38,43)/t29-,31-,33-/m0/s1 |
| InChIKey | InChI | 1.03 | WBWSVNAKBNLSOJ-WXWREJFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cn2CC(C)(C)[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]5NCCN(Cc6ccccc6)C5=O |
| SMILES | CACTVS | 3.385 | CCc1cn2CC(C)(C)[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH]5NCCN(Cc6ccccc6)C5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1cn2c3c1cc(cc3N(S(=O)(=O)C(C2)(C)C)C)C(=O)N[C@@H](Cc4ccccc4)[C@@H]([C@H]5C(=O)N(CCN5)Cc6ccccc6)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCc1cn2c3c1cc(cc3N(S(=O)(=O)C(C2)(C)C)C)C(=O)NC(Cc4ccccc4)C(C5C(=O)N(CCN5)Cc6ccccc6)O |
