XTJ
Summary
| Name: | (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate |
| Formula: | C21 H28 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 421.463 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | (3-fluorophenyl)methyl ~{N}-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3 |
| InChI | InChI | 1.03 | InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | ZGWMPLGBRIXUDR-SZMVWBNQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3cccc(F)c3 |
| SMILES | CACTVS | 3.385 | OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)OCc3cccc(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)F)COC(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)F)COC(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O)CO |
