PRD_002452
Summary
| Name: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
| Formula: | C27 H40 Cl N3 O5 |
| Formal charge: | 0 |
| Fomular weight: | 522.077 |
| Component type: | non-polymer |
| Polymer sequences: | VZ7, ALC, ELL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | [2-(3-chlorophenyl)-2-methyl-propyl] ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(COC(=O)NC(CC1CCCCC1)C(NC(CC2C(=O)NCC2)CO)=O)c3cc(ccc3)Cl |
| InChI | InChI | 1.03 | InChI=1S/C27H40ClN3O5/c1-27(2,20-9-6-10-21(28)15-20)17-36-26(35)31-23(13-18-7-4-3-5-8-18)25(34)30-22(16-32)14-19-11-12-29-24(19)33/h6,9-10,15,18-19,22-23,32H,3-5,7-8,11-14,16-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t19-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | PQWRUFWLUCFVIF-VJBMBRPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O)c3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)c3cccc(c3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)c3cccc(c3)Cl |
