3VK
Summary
| Name: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide |
| Formula: | C22 H34 Cl2 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 537.5 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[(2S)-2-[3,5-bis(chloranyl)phenyl]-2-(ethylamino)ethanoyl]amino]-3,3-dimethyl-N-[2-(3-methylsulfonylpropylamino)-2-oxidanylidene-ethyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC |
| InChI | InChI | 1.03 | InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | ZSBXAULTZFUUMY-RBUKOAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 |
| SMILES | CACTVS | 3.385 | CCN[CH](C(=O)N[CH](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN[C@@H](c1cc(cc(c1)Cl)Cl)C(=O)N[C@H](C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCNC(c1cc(cc(c1)Cl)Cl)C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C |
