J3I
Summary
| Name: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide |
| Formula: | C21 H32 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 400.518 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | MQLNFLUDIXFKTN-MSOLQXFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N)N |
