4IR
Summary
| Name: | {N-(4-{(S)-[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}chlorido[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium(2+) |
| Synonyms: | N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III) |
| Formula: | C28 H42 Cl Ir N5 O4 S2 |
| Formal charge: | null |
| Formula weight: | 804.464 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | {N-(4-{(S)-[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}chlorido[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]iridium(2+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)Nc3ccc(cc3)S(=O)(=O)[NH]3CC[NH2][Ir+2]33456(Cl)c7(C)c3(C)c4(C)c5(C)C76C)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C18H27N5O4S2.C10H15.ClH.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-6-7(2)9(4)10(5)8(6)3;;/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);1-5H3;1H;/q;;;+3/p-1/t14-,15-,17-;;;/m0.../s1 |
| InChIKey | InChI | 1.06 | MROJTKHEDTVGNX-CRZSKOOBSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C)C(C)([Ir++]Cl)C(=C1C)C.NCCN[S](=O)(=O)c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2 |
| SMILES | CACTVS | 3.385 | CC1=C(C)C(C)([Ir++]Cl)C(=C1C)C.NCCN[S](=O)(=O)c2ccc(NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ir+2]1456(C2(=C4(C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12=C3([Ir+2]1456(C2(=C4(C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C |
