Summary
| Name: | [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] |
| Synonyms: | XV638 |
| Formula: | C41 H38 N6 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 758.908 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis(N-1,3-thiazol-2-ylbenzamide) |
| OpenEye OEToolkits | 1.5.0 | 3-[[(4R,5S,6S,7R)-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-3-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)Nc2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Nc7nccs7 |
| InChI | InChI | 1.02b | InChI=1/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1/f/h44-45H |
| InChIKey | InChI | 1.02b | JDALSSGOBMTZEP-SYGFXVHJDY |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C(=O)Nc6sccn6)[C@@H]1Cc7ccccc7 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C(=O)Nc6sccn6)[CH]1Cc7ccccc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O |
