EH5
Summary
| Name: | N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BENZAMIDE |
| Formula: | C46 H51 N3 O10 |
| Formal charge: | 0 |
| Formula weight: | 805.911 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S,2S)-1-benzyl-3-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(3aR,5S,7aS)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-2-hydroxypropyl]-4-(benzyloxy)-3,5-dimethoxybenzamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3S)-4-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3,5-dimethoxy-4-phenylmethoxy-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1ccccc1C(=O)N2CCC(=O)N(CC(O)C(NC(=O)c4cc(OC)c(OCc3ccccc3)c(OC)c4)Cc5ccccc5)CCC6CCC7OCOC7C6 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC[C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O |
| SMILES | CACTVS | 3.341 | COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC[CH]4CC[CH]5OCO[CH]5C4)C(=O)CCN6C(=O)c7ccccc7C6=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1OCc2ccccc2)OC)C(=O)N[C@@H](Cc3ccccc3)[C@H](CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc(cc(c1OCc2ccccc2)OC)C(=O)NC(Cc3ccccc3)C(CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)c7ccccc7C6=O)O |
| InChI | InChI | 1.03 | InChI=1S/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31-,36-,37-,38?,39?/m0/s1 |
| InChIKey | InChI | 1.03 | PJQGNNQTZMYXOB-HAMMGQCISA-N |
