GGX
Summary
| Name: | methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate |
| Formula: | C47 H59 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 818.015 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methylpyridin-2-yl)methyl]-2-oxo-imidazol-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)NC(C(=O)NC(Cc2ccc(c1ncccc1)cc2)CC(O)C(NC(=O)C(N3C=CN(C3=O)Cc4nc(ccc4)C)C(C)(C)C)Cc5ccccc5)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N2C=CN(Cc3cccc(C)n3)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C |
| SMILES | CACTVS | 3.341 | COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](N2C=CN(Cc3cccc(C)n3)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(n1)CN2C=CN(C2=O)[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](C[C@@H](Cc4ccc(cc4)c5ccccn5)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(n1)CN2C=CN(C2=O)C(C(=O)NC(Cc3ccccc3)C(CC(Cc4ccc(cc4)c5ccccn5)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C47H59N7O6/c1-31-15-14-18-35(49-31)30-53-25-26-54(45(53)59)41(47(5,6)7)43(57)51-38(28-32-16-10-9-11-17-32)39(55)29-36(50-42(56)40(46(2,3)4)52-44(58)60-8)27-33-20-22-34(23-21-33)37-19-12-13-24-48-37/h9-26,36,38-41,55H,27-30H2,1-8H3,(H,50,56)(H,51,57)(H,52,58)/t36-,38+,39+,40-,41-/m1/s1 |
| InChIKey | InChI | 1.03 | BTNNHZWTVQDFCK-YPINIOOUSA-N |
