ED1
Summary
| Name: | 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid |
| Formula: | C40 H48 N6 O6 S |
| Formal charge: | 0 |
| Formula weight: | 740.911 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[3-[2-[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]sulfamoyl]phenyl]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCc1cccc(c1)c2ccccc2S(=O)(=O)N(CC3CCN(C(=O)OC(C)(C)C)CC3)CCN(c4ccc(C#N)cc4)Cc5cncn5C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N |
| SMILES | CACTVS | 3.341 | Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48) |
| InChIKey | InChI | 1.03 | IQLSFMXNAXIRFW-UHFFFAOYSA-N |
