A1ARN
Summary
| Name: | propan-2-yl {(2R)-1-[(1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| Formula: | C25 H42 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 494.624 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | propan-2-yl {(2R)-1-[(1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | propan-2-yl ~{N}-[(2~{S})-1-[(1~{R},2~{S},5~{S})-6,6-dimethyl-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-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 | 12.01 | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)C(NC(=O)OC(C)C)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C25H42N4O6/c1-13(2)35-23(34)28-19(24(3,4)5)22(33)29-11-16-17(25(16,6)7)18(29)21(32)27-15(12-30)10-14-8-9-26-20(14)31/h13-19,30H,8-12H2,1-7H3,(H,26,31)(H,27,32)(H,28,34)/t14-,15+,16-,17-,18-,19+/m0/s1 |
| InChIKey | InChI | 1.06 | BIZDOWIOVOPHRD-CABLIKTCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C2(C)C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)OC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CO)C[CH]3CCNC3=O)C2(C)C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)C2(C)C)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC3CCNC3=O)CO)C2(C)C)C(C)(C)C |
