UFW
Summary
| Name: | chlorido[(2S,4S)-4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}methyl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]gold |
| Synonyms: | [(4~{S})-4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]gold [(4S)-4-[[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]gold |
| Formula: | C32 H43 Au Cl N5 O2 S |
| Formal charge: | null |
| Formula weight: | 794.201 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | chlorido[(2S,4S)-4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}methyl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]gold |
| OpenEye OEToolkits | 3.1.0.0 | [(4~{S})-4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-yl]-chloranyl-gold |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC2C(CCCCC(=O)NCC3CN(c4c(C)cc(C)cc4C)C([Au]Cl)N3c3c(C)cc(C)cc3C)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C32H44N5O2S.Au.ClH/c1-19-11-21(3)30(22(4)12-19)36-16-25(37(18-36)31-23(5)13-20(2)14-24(31)6)15-33-28(38)10-8-7-9-27-29-26(17-40-27)34-32(39)35-29;;/h11-14,18,25-27,29H,7-10,15-17H2,1-6H3,(H,33,38)(H2,34,35,39);;1H/q;+1;/p-1/t25-,26-,27-,29-;;/m0../s1 |
| InChIKey | InChI | 1.06 | QZZMPINZVKLBLD-USJGGHGJSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c(N2CN([C@@H](CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C2)c5c(C)cc(C)cc5C)c(C)c1.Cl[Au] |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c(N2CN([CH](CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C2)c5c(C)cc(C)cc5C)c(C)c1.Cl[Au] |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c(c(c1)C)N2C[C@@H](N([C]2[Au]Cl)c3c(cc(cc3C)C)C)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c(c(c1)C)N2CC(N([C]2[Au]Cl)c3c(cc(cc3C)C)C)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C |
