3HF
Summary
| Name: | N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide |
| Formula: | C36 H46 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 598.775 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~,N~1~-dibutyl-N~3~-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-1H-indole-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.7.0 | N1,N1-dibutyl-N3-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]indole-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c2c1ccccc1n(c2)C(=O)N(CCCC)CCCC)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3)c4ccccc14 |
| SMILES | CACTVS | 3.370 | CCCCN(CCCC)C(=O)n1cc(C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3)c4ccccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCN(CCCC)C(=O)n1cc(c2c1cccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCN(CCCC)C(=O)n1cc(c2c1cccc2)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C36H46N4O4/c1-4-6-20-39(21-7-5-2)36(43)40-26-31(30-18-11-12-19-33(30)40)35(42)38-32(23-27-14-9-8-10-15-27)34(41)25-37-24-28-16-13-17-29(22-28)44-3/h8-19,22,26,32,34,37,41H,4-7,20-21,23-25H2,1-3H3,(H,38,42)/t32-,34+/m0/s1 |
| InChIKey | InChI | 1.03 | JPMPCSZOVMUPRZ-UZNNEEJFSA-N |
