SLH
Summary
| Name: | (2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal |
| Formula: | C25 H35 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 437.578 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[(3R,4aS,8aR)-2-(3-phenylazanylpropanoyl)-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 | C3C1C(CCCC1)CC(CNC(C=O)Cc2ncnc2)N3C(=O)CCNc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C25H35N5O2/c31-17-23(13-22-14-26-18-29-22)28-15-24-12-19-6-4-5-7-20(19)16-30(24)25(32)10-11-27-21-8-2-1-3-9-21/h1-3,8-9,14,17-20,23-24,27-28H,4-7,10-13,15-16H2,(H,26,29)/t19-,20-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | HCMRRQNNHUOUJM-NVXDSCFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)CCNc4ccccc4 |
| SMILES | CACTVS | 3.385 | O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O)CCNc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)NCCC(=O)N2C[C@@H]3CCCC[C@H]3C[C@@H]2CN[C@@H](Cc4cnc[nH]4)C=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O |
