MZE
Summary
| Name: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea |
| Formula: | C33 H42 N8 O4 S |
| Formal charge: | 0 |
| Formula weight: | 646.803 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-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/t28-/m0/s1 |
| InChIKey | InChI | 1.03 | JFMRSUSVFPNDAU-NDEPHWFRSA-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)c4cccc(c4)C(N)=N |
| 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)c4cccc(c4)C(N)=N |
| 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)c4cccc(c4)/C(=N\[H])/N)/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)c4cccc(c4)C(=N)N |
