A1ARI
Summary
| Name: | O-tert-butyl-N-{[(propan-2-yl)oxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| Formula: | C28 H50 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 554.719 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | O-tert-butyl-N-{[(propan-2-yl)oxy]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 | propan-2-yl ~{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)OC(C)C)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.06 | InChI=1S/C28H50N4O7/c1-17(2)38-27(37)32-23(18(3)39-28(4,5)6)26(36)31-22(14-19-10-8-7-9-11-19)25(35)30-21(16-33)15-20-12-13-29-24(20)34/h17-23,33H,7-16H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t18-,20+,21-,22+,23?/m1/s1 |
| InChIKey | InChI | 1.06 | UBWPCMLMIZPHFF-PDTZRLOFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)OC(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
| SMILES | CACTVS | 3.385 | CC(C)OC(=O)N[CH]([CH](C)OC(C)(C)C)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)OC(C)C)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)OC(=O)NC(C(C)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO |
