NA9
Summary
| Name: | N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE |
| Synonyms: | 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAMINO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXOPROPAN-2- YLAMINO)ACETIC ACID |
| Formula: | C22 H34 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 446.543 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(6-carbamimidoylpyridin-3-yl)methyl]-N~2~-methyl-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2R)-1-[[(2S)-1-[(6-carbamimidoylpyridin-3-yl)methylamino]-1-oxo-propan-2-yl]-methyl-amino]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CNC(C(=O)N(C)C(C(=O)NCc1cnc(C(=[N@H])N)cc1)C)CC2CCCCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](N(C)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N |
| SMILES | CACTVS | 3.341 | C[CH](N(C)C(=O)[CH](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1ccc(cn1)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cn1)CNC(=O)C(C)N(C)C(=O)C(CC2CCCCC2)NCC(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C22H34N6O4/c1-14(21(31)27-12-16-8-9-17(20(23)24)25-11-16)28(2)22(32)18(26-13-19(29)30)10-15-6-4-3-5-7-15/h8-9,11,14-15,18,26H,3-7,10,12-13H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)/t14-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | XVBUQSSETBYPJB-KBXCAEBGSA-N |
