A1JNF
Summary
| Name: | N-[(2S)-1-[[(2S)-1-[2-[(3-chlorophenyl)methyl]-2-ethanoyl-hydrazinyl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide |
| Formula: | C29 H33 Cl N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 569.115 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(2~{S})-1-[2-[(3-chlorophenyl)methyl]-2-ethanoyl-hydrazinyl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H33ClN4O4S/c1-19(35)34(18-21-12-8-13-22(30)16-21)33-26(36)23(17-20-10-6-5-7-11-20)31-28(38)25(29(2,3)4)32-27(37)24-14-9-15-39-24/h5-16,23,25H,17-18H2,1-4H3,(H,31,38)(H,32,37)(H,33,36)/t23-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | KIRKUISXIIXMJH-UKILVPOCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N(Cc1cccc(Cl)c1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3sccc3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(=O)N(Cc1cccc(Cl)c1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)c3sccc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N(Cc1cccc(c1)Cl)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)c3cccs3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N(Cc1cccc(c1)Cl)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)c3cccs3 |
