TKS
Summary
| Name: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
| Formula: | C27 H40 Cl N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 554.142 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-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-[[(1~{R},2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-1-sulfanyl-propan-2-yl]amino]propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C(CCCC1)CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(C)(C)c3cc(Cl)ccc3 |
| InChI | InChI | 1.03 | InChI=1S/C27H40ClN3O5S/c1-27(2,19-9-6-10-20(28)15-19)16-36-26(35)31-21(13-17-7-4-3-5-8-17)24(33)30-22(25(34)37)14-18-11-12-29-23(18)32/h6,9-10,15,17-18,21-22,25,34,37H,3-5,7-8,11-14,16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t18-,21-,22-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | MEDRHFREPGGTSN-OPQSODGTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | CC(C)(COC(=O)N[CH](CC1CCCCC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)S)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)[C@H](O)S)c3cccc(c3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COC(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(O)S)c3cccc(c3)Cl |
