82J
Summary
| Name: | 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide |
| Formula: | C31 H36 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 592.706 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide |
| OpenEye OEToolkits | 2.0.6 | 3-[[(2~{R})-17-ethyl-4-methyl-3,12-bis(oxidanylidene)-7-propan-2-ylsulfonyl-13-oxa-4,11-diazatricyclo[14.2.2.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaen-2-yl]amino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(cc4C(Nc1cc(ccc1)C(=O)N)C(N(Cc2cc(ccc2S(=O)(C(C)C)=O)NC(OCCc3cc4)=O)C)=O)CC |
| InChI | InChI | 1.03 | InChI=1S/C31H36N4O6S/c1-5-20-15-22-10-9-21(20)13-14-41-31(38)34-26-11-12-27(42(39,40)19(2)3)24(17-26)18-35(4)30(37)28(22)33-25-8-6-7-23(16-25)29(32)36/h6-12,15-17,19,28,33H,5,13-14,18H2,1-4H3,(H2,32,36)(H,34,38)/t28-/m1/s1 |
| InChIKey | InChI | 1.03 | KZSYSYPLRUUKEU-MUUNZHRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[C@@H]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C |
| SMILES | CACTVS | 3.385 | CCc1cc2ccc1CCOC(=O)Nc3ccc(c(CN(C)C(=O)[CH]2Nc4cccc(c4)C(N)=O)c3)[S](=O)(=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCc1cc2ccc1CCOC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4cccc(c4)C(=O)N)C)S(=O)(=O)C(C)C |
