A1H9E
Summary
| Name: | ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate |
| Formula: | C24 H34 F N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 523.554 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-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/C24H34FN5O7/c1-24(2,3)37-23(36)29-16-10-14(25)11-30(22(16)35)17(8-12-4-5-12)21(34)28-15(18(31)19(26)32)9-13-6-7-27-20(13)33/h10-13,15,17-18,31H,4-9H2,1-3H3,(H2,26,32)(H,27,33)(H,28,34)(H,29,36)/t13-,15+,17-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | VPOIUZYOJSCRKL-DHXZDTOLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NC1=CC(=CN([C@@H](CC2CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)C(N)=O)C1=O)F |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NC1=CC(=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O)F |
| 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)N)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)N)O)F |
