A1D7N
Summary
| Name: | (1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
| Formula: | C22 H37 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 483.625 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H37N5O5S/c1-21(2,3)17(26-33(6,31)32)20(30)27-11-14-15(22(14,4)5)16(27)19(29)25-13(10-23)9-12-7-8-24-18(12)28/h10,12-17,23,26H,7-9,11H2,1-6H3,(H,24,28)(H,25,29)/b23-10+/t12-,13-,14-,15-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | WKNNEQQNQXXQHC-CFDPTBGNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](N[S](C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](N[S](C)(=O)=O)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N)C2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NS(=O)(=O)C)C(=O)NC(CC3CCNC3=O)C=N)C |
