X2U
Summary
Name: | N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide |
Formula: | C30 H37 N5 O9 S |
Formal charge: | 0 |
Formula weight: | 643.708 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide |
OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[4-[3-[[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]amino]propoxy]butoxy]propyl]-4-sulfamoyl-benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCOCCCNc1cccc2C(=O)N(C(=O)c21)C1CCC(=O)NC1=O |
InChI | InChI | 1.06 | InChI=1S/C30H37N5O9S/c31-45(41,42)21-10-8-20(9-11-21)27(37)33-15-5-19-44-17-2-1-16-43-18-4-14-32-23-7-3-6-22-26(23)30(40)35(29(22)39)24-12-13-25(36)34-28(24)38/h3,6-11,24,32H,1-2,4-5,12-19H2,(H,33,37)(H2,31,41,42)(H,34,36,38)/t24-/m1/s1 |
InChIKey | InChI | 1.06 | RBECNOZCCFLMDH-XMMPIXPASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCOCCCNc2cccc3C(=O)N([C@@H]4CCC(=O)NC4=O)C(=O)c23 |
SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCOCCCNc2cccc3C(=O)N([CH]4CCC(=O)NC4=O)C(=O)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3)S(=O)(=O)N)C(=O)N(C2=O)[C@@H]4CCC(=O)NC4=O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3)S(=O)(=O)N)C(=O)N(C2=O)C4CCC(=O)NC4=O |