3FO
Summary
| Name: | N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide |
| Formula: | C22 H26 Cl N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 507.99 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[2-(2-azanylideneethylamino)-2-oxidanylidene-ethyl]-2-[[(2S)-2-(3-chlorophenyl)-2-(methylsulfonylamino)ethanoyl]amino]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=O)NCC=[N@H])Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10-/t18-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | RAJSHKUFRQXBIW-SUWYLCKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N[CH](C(=O)N[CH](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C\CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c2cccc(c2)Cl)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)NC(c1cccc(c1)Cl)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NCC=N |
