TE2
Summary
| Name: | 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide |
| Formula: | C47 H61 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 776.084 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide |
| OpenEye OEToolkits | 1.7.0 | 3-(4-sulfamoylphenyl)-N-[6-[[(6Z)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]hexyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1ccc(cc1)CCC(=O)NCCCCCCNC=4/C(=C\C=C3\N(c2ccccc2C3(C)C)C)CCCC=4C\C=C6/N(c5ccccc5C6(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CN\1c2ccccc2C(C)(C)C\1=C/CC3=C(NCCCCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(\CCC3)=C/C=C\5N(C)c6ccccc6C\5(C)C |
| SMILES | CACTVS | 3.370 | CN1c2ccccc2C(C)(C)C1=CCC3=C(NCCCCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(CCC3)=CC=C5N(C)c6ccccc6C5(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC\1(c2ccccc2N(/C1=C\CC3=C(/C(=C\C=C\4/C(c5ccccc5N4C)(C)C)/CCC3)NCCCCCCNC(=O)CCc6ccc(cc6)S(=O)(=O)N)C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(c2ccccc2N(C1=CCC3=C(C(=CC=C4C(c5ccccc5N4C)(C)C)CCC3)NCCCCCCNC(=O)CCc6ccc(cc6)S(=O)(=O)N)C)C |
| InChI | InChI | 1.03 | InChI=1S/C47H61N5O3S/c1-46(2)38-18-9-11-20-40(38)51(5)42(46)29-25-35-16-15-17-36(26-30-43-47(3,4)39-19-10-12-21-41(39)52(43)6)45(35)50-33-14-8-7-13-32-49-44(53)31-24-34-22-27-37(28-23-34)56(48,54)55/h9-12,18-23,25,27-30,50H,7-8,13-17,24,26,31-33H2,1-6H3,(H,49,53)(H2,48,54,55)/b35-25-,42-29+,43-30- |
| InChIKey | InChI | 1.03 | KNDSETYOKYYUHZ-OLEWYFQESA-N |
