A1I4Y
Summary
| Name: | (2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(furan-2-yl)propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide |
| Formula: | C27 H37 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 495.614 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-(furan-2-yl)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/C27H37N5O4/c1-29-26(34)22(14-18-9-11-30-12-10-18)31-27(35)23-15-20(19-6-3-2-4-7-19)17-32(23)25(33)16-21(28)24-8-5-13-36-24/h5,8-13,19-23H,2-4,6-7,14-17,28H2,1H3,(H,29,34)(H,31,35)/t20-,21+,22+,23+/m1/s1 |
| InChIKey | InChI | 1.06 | SXOXGCGOYIMWNS-LDVJMBRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3occc3)C4CCCCC4 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](Cc1ccncc1)NC(=O)[CH]2C[CH](CN2C(=O)C[CH](N)c3occc3)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](c3ccco3)N)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C(Cc1ccncc1)NC(=O)C2CC(CN2C(=O)CC(c3ccco3)N)C4CCCCC4 |
