A1ARK
Summary
| Name: | O-tert-butyl-N-[(2,2,2-trifluoroethoxy)carbonyl]-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| Formula: | C27 H45 F3 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 594.664 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | O-tert-butyl-N-[(2,2,2-trifluoroethoxy)carbonyl]-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| OpenEye OEToolkits | 2.0.7 | 2,2,2-tris(fluoranyl)ethyl ~{N}-[(2~{S},3~{R})-1-[[(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]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)OC(C)C(NC(=O)OCC(F)(F)F)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.06 | InChI=1S/C27H45F3N4O7/c1-16(41-26(2,3)4)21(34-25(39)40-15-27(28,29)30)24(38)33-20(12-17-8-6-5-7-9-17)23(37)32-19(14-35)13-18-10-11-31-22(18)36/h16-21,35H,5-15H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t16-,18+,19-,20+,21+/m1/s1 |
| InChIKey | InChI | 1.06 | QMUHWSZOWZSKBM-VLQCVTHLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OCC(F)(F)F)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCC(F)(F)F)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCC(F)(F)F)OC(C)(C)C |
