OEW
Summary
| Name: | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate |
| Synonyms: | Tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate |
| Formula: | C30 H43 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 585.692 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H43N5O7/c1-30(2,3)42-29(41)34-21-10-7-15-35(28(21)40)23(16-18-8-5-4-6-9-18)26(38)33-22(17-19-13-14-31-25(19)37)24(36)27(39)32-20-11-12-20/h7,10,14-15,18-20,22-24,36H,4-6,8-9,11-13,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)/t19-,22-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | SFLPCGWJLKRMNL-ZNEWLNCYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@@H](O)C(=O)NC4CC4)C1=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)[CH](O)C(=O)NC4CC4)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@H](C(=O)NC4CC4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CCCCC2)C(=O)NC(CC3CC=NC3=O)C(C(=O)NC4CC4)O |
