A1CR3
Summary
| Name: | methyl {(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-{[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| Formula: | C21 H35 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 441.585 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl {(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-{[(2S)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| OpenEye OEToolkits | 3.1.0.0 | methyl ~{N}-[(2~{S})-1-[(1~{R},2~{S},5~{S})-6,6-dimethyl-2-[[(2~{S})-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1(C)C2C(C(=O)NC(C=O)CCSC)N(CC21)C(=O)C(NC(=O)OC)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C21H35N3O5S/c1-20(2,3)16(23-19(28)29-6)18(27)24-10-13-14(21(13,4)5)15(24)17(26)22-12(11-25)8-9-30-7/h11-16H,8-10H2,1-7H3,(H,22,26)(H,23,28)/t12-,13-,14-,15-,16+/m0/s1 |
| InChIKey | InChI | 1.06 | YSVXBQXAHYVXCQ-UVPYHEFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CCSC)C=O)C2(C)C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CCSC)C=O)C2(C)C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC)C(=O)N[C@@H](CCSC)C=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC)C(=O)NC(CCSC)C=O)C |
