XCK
Summary
| Name: | N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide |
| Formula: | C24 H36 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 476.632 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide |
| OpenEye OEToolkits | 2.0.7 | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C=N |
| InChI | InChI | 1.06 | InChI=1S/C24H36N4O4S/c1-16(2)12-20(22(30)27-18(14-25)13-17-10-11-26-21(17)29)28-23(31)32-15-24(3,4)33-19-8-6-5-7-9-19/h5-9,14,16-18,20,25H,10-13,15H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/b25-14-/t17-,18-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | ZIDTZUSIKUZLIR-WNPRXXRGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC(C)(C)Sc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)OCC(C)(C)Sc2ccccc2 |
