3BL
Summary
| Name: | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
| Formula: | C29 H34 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 470.606 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylphenyl)carbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5 |
| InChI | InChI | 1.03 | InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | VZCULZJNALRGNB-CZJMETBBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C[C@H](Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3CN2C(=O)c4ccc(cc4)c5ccccc5 |
| SMILES | CACTVS | 3.385 | O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)c4ccc(cc4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2ccc(cc2)C(=O)N3C[C@H]4CCCC[C@@H]4C[C@H]3CN[C@@H](Cc5cnc[nH]5)C=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2ccc(cc2)C(=O)N3CC4CCCCC4CC3CNC(Cc5cnc[nH]5)C=O |
