A1AZS
Summary
| Name: | 3,3'-[(1,4-dioxobutane-1,4-diyl)bis(azanediyl)]bis[(4-butylbenzene-1-sulfonamido)benzoic acid] |
| Formula: | C38 H42 N4 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 778.891 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,3'-[(1,4-dioxobutane-1,4-diyl)bis(azanediyl)]bis[(4-butylbenzene-1-sulfonamido)benzoic acid] |
| OpenEye OEToolkits | 2.0.7 | 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[[4-[(4-butylphenyl)sulfonylamino]-3-carboxy-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(CCCC)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C38H42N4O10S2/c1-3-5-7-25-9-15-29(16-10-25)53(49,50)41-33-19-13-27(23-31(33)37(45)46)39-35(43)21-22-36(44)40-28-14-20-34(32(24-28)38(47)48)42-54(51,52)30-17-11-26(12-18-30)8-6-4-2/h9-20,23-24,41-42H,3-8,21-22H2,1-2H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48) |
| InChIKey | InChI | 1.06 | MZGNMODGUUOXBI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCCC)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(CCCC)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)CCCC |
| 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)CCCC |
