SVP
Summary
| Name: | chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium |
| Formula: | C29 H46 Cl N3 O2 P Pd S |
| Formal charge: | 0 |
| Formula weight: | 673.606 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | chloro{di-tert-butyl[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]-lambda~5~-phosphanyl}(1-phenylprop-1-ene-1,3-diyl-kappa~2~C~1~,C~3~)palladium |
| OpenEye OEToolkits | 1.9.2 | 5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[ditert-butyl-(1-chloranyl-2-phenyl-1$l^{4}-palladacyclobut-2-en-1-yl)-$l^{4}-phosphanyl]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(CCCCC(NCCP(C(C)(C)C)([Pd]1(Cl)CC=C1c2ccccc2)C(C)(C)C)=O)C3NC(=O)NC3CS4 |
| InChI | InChI | 1.03 | InChI=1S/C20H38N3O2PS.C9H8.ClH.Pd/c1-19(2,3)26(20(4,5)6)12-11-21-16(24)10-8-7-9-15-17-14(13-27-15)22-18(25)23-17;1-2-6-9-7-4-3-5-8-9;;/h14-15,17H,7-13H2,1-6H3,(H,21,24)(H2,22,23,25);2-5,7-8H,1H2;1H;/t14-,15-,17-;;;/m0.../s1 |
| InChIKey | InChI | 1.03 | VFIKYJJBNYQPLX-CRZSKOOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)P(CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(C)(C)C.Cl[Pd]3CC=C3c4ccccc4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)P(CCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(C)(C)C.Cl[Pd]3CC=C3c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C)[P](CCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C3c4ccccc4)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)[P](CCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)(C(C)(C)C)[Pd]3(CC=C3c4ccccc4)Cl |
