ZQF
Summary
| Name: | 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]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 | 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(4-butylphenyl)sulfonylamino]-5-[[3-[[4-[(4-butylphenyl)sulfonylamino]-3-carboxy-phenyl]amino]-3-oxidanylidene-propyl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccc(NC(=O)CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(CCCC)cc3)c(c2)C(=O)O)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)36(44)39-22-21-35(43)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,39,44)(H,40,43)(H,45,46)(H,47,48) |
| InChIKey | InChI | 1.06 | SXEMELNAPRMMRT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCNC(=O)c3ccc(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)CCNC(=O)c3ccc(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)C(=O)NCCC(=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)C(=O)NCCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCCC |
