JY0
Summary
| Name: | benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate |
| Formula: | C23 H35 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 449.541 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S},3~{S})-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO |
| InChI | InChI | 1.06 | InChI=1S/C23H35N3O6/c1-15(32-23(2,3)4)19(26-22(30)31-14-16-8-6-5-7-9-16)21(29)25-18(13-27)12-17-10-11-24-20(17)28/h5-9,15,17-19,27H,10-14H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t15-,17-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | DCDIPOZOXMQJTA-WNHJNPCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)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](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C |
