A1JSW
Summary
| Name: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[4-(1-methoxyethenyl)-1,3-thiazol-2-yl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
| Formula: | C27 H36 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 544.663 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[4-(1-methoxyethenyl)-1,3-thiazol-2-yl]-1-oxidanyl-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 |
| InChI | InChI | 1.06 | InChI=1S/C27H36N4O6S/c1-16(2)12-21(31-27(35)37-14-18-8-6-5-7-9-18)25(34)29-20(13-19-10-11-28-24(19)33)23(32)26-30-22(15-38-26)17(3)36-4/h5-9,15-16,19-21,23,32H,3,10-14H2,1-2,4H3,(H,28,33)(H,29,34)(H,31,35)/t19-,20-,21-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | LWGFATQVPSGUTC-FKEBYFGASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=C)c1csc(n1)[C@@H](O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.385 | COC(=C)c1csc(n1)[CH](O)[CH](C[CH]2CCNC2=O)NC(=O)[CH](CC(C)C)NC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](c2nc(cs2)C(=C)OC)O)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(c2nc(cs2)C(=C)OC)O)NC(=O)OCc3ccccc3 |
