ZYE
Summary
| Name: | N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE |
| Formula: | C33 H38 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 554.679 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-yl)-1H-indole-6-carboxamide |
| OpenEye OEToolkits | 1.6.1 | 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenyl-butan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5N(c1cc(cc2c1ccn2CC)C(=O)NC(Cc3ccccc3)C(O)CNCc4cccc(OC)c4)CCC5 |
| SMILES_CANONICAL | CACTVS | 3.352 | CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5 |
| SMILES | CACTVS | 3.352 | CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C33H38N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-7,9-12,14,16-17,19-20,28,31,34,38H,3,8,13,15,18,21-22H2,1-2H3,(H,35,40)/t28-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | BARAICYUEPEIRD-QCENPCRXSA-N |
