HB5
Summary
| Name: | (2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide |
| Formula: | C28 H33 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 551.723 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H33N5O3S2/c1-32-12-14-33(15-13-32)38(35,36)24-10-8-21(9-11-24)20-4-6-22(7-5-20)25-18-28(25,19-29)31-27(34)26(30)17-23-3-2-16-37-23/h2-11,16,19,25-26,29H,12-15,17-18,30H2,1H3,(H,31,34)/b29-19+/t25-,26+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | IYHCHKSSBYIGIM-JXCXCJIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)[C@@H](N)Cc5sccc5)C=N |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)[CH](N)Cc5sccc5)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C/[C@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)S(=O)(=O)N4CCN(CC4)C)NC(=O)[C@H](Cc5cccs5)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(C=N)NC(=O)C(Cc5cccs5)N |
