A1D7M
Summary
| Name: | (2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]amino]-4-methyl-pentanamide |
| Formula: | C20 H37 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 459.603 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]amino]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H37N5O5S/c1-12(2)9-15(24-19(28)16(20(3,4)5)25-31(6,29)30)18(27)23-14(11-21)10-13-7-8-22-17(13)26/h11-16,21,25H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,28)/b21-11+/t13-,14-,15-,16+/m0/s1 |
| InChIKey | InChI | 1.06 | ZAOOYQOECLDTAP-ATAPGNLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[CH](C[CH]1CCNC1=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)C(C(C)(C)C)NS(=O)(=O)C |
