BZY
Summary
| Name: | (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide |
| Formula: | C21 H27 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 397.471 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-azanyl-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-4-(4-hydroxyphenyl)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(N)CCc2ccc(O)cc2)C |
| InChI | InChI | 1.03 | InChI=1S/C21H27N5O3/c1-13(20(28)25-12-15-2-7-16(8-3-15)19(23)24)26-21(29)18(22)11-6-14-4-9-17(27)10-5-14/h2-5,7-10,13,18,27H,6,11-12,22H2,1H3,(H3,23,24)(H,25,28)(H,26,29)/t13-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | GVEMEQSTGJKMAX-SCLBCKFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@H](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccc(cc2)O)N)/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(CCc2ccc(cc2)O)N |
