A1ATK
Summary
| Name: | (3S)-1-(4-L-arginylpiperazine-1-carbonyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide |
| Formula: | C23 H34 Cl F N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 525.019 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-1-(4-L-arginylpiperazine-1-carbonyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-1-[4-[(2~{S})-2-azanyl-5-carbamimidamido-pentanoyl]piperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C(N)CCCNC(=N)N |
| InChI | InChI | 1.06 | InChI=1S/C23H34ClFN8O3/c24-17-6-5-16(13-18(17)25)30-20(34)15-3-2-8-33(14-15)23(36)32-11-9-31(10-12-32)21(35)19(26)4-1-7-29-22(27)28/h5-6,13,15,19H,1-4,7-12,14,26H2,(H,30,34)(H4,27,28,29)/t15-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | QLFBZRONRWNWQO-KXBFYZLASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCCNC(N)=N)C(=O)N1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3 |
| SMILES | CACTVS | 3.385 | N[CH](CCCNC(N)=N)C(=O)N1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCC[C@@H](C(=O)N1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)C(=O)C(CCCNC(=N)N)N)F)Cl |
