MXH
Summary
| Name: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea |
| Synonyms: | (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-ox opropyl)benzimidamide |
| Formula: | C33 H41 F N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 652.779 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H41FN6O5S/c1-33(2,3)38-32(43)37-26-12-14-40(15-13-26)31(42)29(17-21-6-4-8-24(16-21)30(35)36)39-46(44,45)27-9-5-7-22(18-27)23-10-11-25(20-41)28(34)19-23/h4-11,16,18-19,26,29,39,41H,12-15,17,20H2,1-3H3,(H3,35,36)(H2,37,38,43)/t29-/m0/s1 |
| InChIKey | InChI | 1.03 | FQLCVDCDDCIBQS-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(CO)c(F)c4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(CO)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)NS(=O)(=O)c3cccc(c3)c4ccc(c(c4)F)CO)\N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(c(c4)F)CO |
