A1H9Z
Summary
| Name: | tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate |
| Formula: | C25 H36 F N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 537.581 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H36FN5O7/c1-25(2,3)38-24(37)30-17-11-15(26)12-31(23(17)36)18(9-13-5-6-13)21(34)29-16(19(32)22(35)27-4)10-14-7-8-28-20(14)33/h11-14,16,18-19,32H,5-10H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,30,37)/t14-,16-,18-,19+/m0/s1 |
| InChIKey | InChI | 1.06 | ZGDGTWIETIEHBK-OYSPMZIOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=C(F)C=C(NC(=O)OC(C)(C)C)C3=O |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=C(F)C=C(NC(=O)OC(C)(C)C)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O)F |
