A1AZR
Summary
| Name: | 2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid |
| Formula: | C37 H40 N4 O11 S2 |
| Formal charge: | 0 |
| Formula weight: | 780.864 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]phenyl]amino]-4-oxidanylidene-butanoyl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O)c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)O)c1ccc(CCOC)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C37H40N4O11S2/c1-3-4-5-24-6-12-28(13-7-24)53(48,49)40-32-16-10-26(22-30(32)36(44)45)38-34(42)18-19-35(43)39-27-11-17-33(31(23-27)37(46)47)41-54(50,51)29-14-8-25(9-15-29)20-21-52-2/h6-17,22-23,40-41H,3-5,18-21H2,1-2H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47) |
| InChIKey | InChI | 1.06 | ZUDKFHHJONZZCP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O |
| SMILES | CACTVS | 3.385 | CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCOC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCOC |
