CDO
Summary
| Name: | 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID |
| Formula: | C23 H32 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 456.538 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1R)-2-[(2S)-2-{[(6-carbamimidoylpyridin-3-yl)methyl]carbamoyl}-2,5-dihydro-1H-pyrrol-1-yl]-1-(cyclohexylmethyl)-2-oxoethyl]glycine |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2R)-1-[(2S)-2-[(6-carbamimidoylpyridin-3-yl)methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCc1ccc(nc1)C(=[N@H])N)C3C=CCN3C(=O)C(NCC(=O)O)CC2CCCCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1 |
| SMILES | CACTVS | 3.341 | NC(=N)c1ccc(CNC(=O)[CH]2C=CCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/c1ccc(cn1)CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cn1)CNC(=O)C2C=CCN2C(=O)C(CC3CCCCC3)NCC(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | DSEQCUGXKCOSSU-MOPGFXCFSA-N |
