A1ICP
Summary
| Name: | ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{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]-6-oxidanylidene-pyrimidin-5-yl]carbamate |
| Formula: | C23 H34 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 506.552 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{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]-6-oxidanylidene-pyrimidin-5-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H34N6O7/c1-23(2,3)36-22(35)28-15-10-25-11-29(21(15)34)16(8-12-4-5-12)20(33)27-14(17(30)18(24)31)9-13-6-7-26-19(13)32/h10-14,16-17,30H,4-9H2,1-3H3,(H2,24,31)(H,26,32)(H,27,33)(H,28,35)/t13-,14+,16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | QIVRQJJOLGOJTC-HDEZJCGLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NC1=CN=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C(N)=O)C1=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NC1=CN=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC1=CN=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C(=O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC1=CN=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O |
