A1ATE
Summary
| Name: | (3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide |
| Formula: | C24 H33 Cl F N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 538.015 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{R})-1-[4-[(2~{S})-1-carbamimidoylpyrrolidin-2-yl]carbonylpiperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N |
| InChI | InChI | 1.06 | InChI=1S/C24H33ClFN7O4/c25-18-4-3-17(11-19(18)26)29-21(35)16-10-15(14-34)12-32(13-16)24(37)31-8-6-30(7-9-31)22(36)20-2-1-5-33(20)23(27)28/h3-4,11,15-16,20,34H,1-2,5-10,12-14H2,(H3,27,28)(H,29,35)/t15-,16+,20+/m1/s1 |
| InChIKey | InChI | 1.06 | LGQFHULBQDPCKS-GUXCAODWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3C[C@H](CO)C[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c4 |
| SMILES | CACTVS | 3.385 | NC(=N)N1CCC[CH]1C(=O)N2CCN(CC2)C(=O)N3C[CH](CO)C[CH](C3)C(=O)Nc4ccc(Cl)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3C[C@@H](C[C@@H](C3)C(=O)Nc4ccc(c(c4)F)Cl)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)C(=O)C4CCCN4C(=N)N)CO)F)Cl |
