FRH
Summary
| Name: | 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTANOYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3-YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID |
| Formula: | C30 H37 Cl2 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 662.564 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide |
| OpenEye OEToolkits | 1.5.0 | 5-[[4-[5-[1-[2-[[(2R)-2-carbamimidamido-4-methyl-pentanoyl]amino]ethanoyl]piperidin-4-yl]-1-methyl-pyrazol-3-yl]-2,3-dichloro-phenoxy]methyl]furan-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCC(=O)N4CCC(c1cc(nn1C)c3ccc(OCc2oc(cc2)C(=O)O)c(Cl)c3Cl)CC4)C(NC(=[N@H])N)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4oc(cc4)C(O)=O)c(Cl)c3Cl |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4oc(cc4)C(O)=O)c(Cl)c3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\N)/N[C@H](CC(C)C)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(c(c3Cl)Cl)OCc4ccc(o4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NC(CC(C)C)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(c(c3Cl)Cl)OCc4ccc(o4)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | VNZHOIDQBPFEJU-OAQYLSRUSA-N |
