A1I4X
Summary
| Name: | (2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide |
| Formula: | C30 H41 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 535.678 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H41N5O4/c1-32-29(37)25(16-20-12-14-33-15-13-20)34-30(38)26-17-22(21-8-4-3-5-9-21)19-35(26)28(36)18-24(31)23-10-6-7-11-27(23)39-2/h6-7,10-15,21-22,24-26H,3-5,8-9,16-19,31H2,1-2H3,(H,32,37)(H,34,38)/t22-,24+,25+,26+/m1/s1 |
| InChIKey | InChI | 1.06 | ZDWZDLUIZUBTKV-DNZIZEQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3ccccc3OC)C4CCCCC4 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](Cc1ccncc1)NC(=O)[CH]2C[CH](CN2C(=O)C[CH](N)c3ccccc3OC)C4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@@H](c3ccccc3OC)N)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C(Cc1ccncc1)NC(=O)C2CC(CN2C(=O)CC(c3ccccc3OC)N)C4CCCCC4 |
