E16
Summary
| Name: | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
| Synonyms: | KNI-10683 |
| Formula: | C36 H53 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 667.902 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(2S)-2-amino-2-phenylacetyl]-N-{(2S,3S)-4-[(4R)-4-{[(2R)-3,3-dimethylbutan-2-yl]carbamoyl}-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl}-3-methyl-L-valinamide |
| OpenEye OEToolkits | 1.7.0 | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C)C(C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)N)C(C)(C)C)Cc2ccccc2)CSC3(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(C)(C)C)C(C)(C)C |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](N)c3ccccc3)C(C)(C)C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](C(C)(C)C)NC(=O)[C@@H]1C(SCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)N)O)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(C)(C)C)NC(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)N)O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C36H53N5O5S/c1-22(34(2,3)4)38-32(45)29-36(8,9)47-21-41(29)33(46)27(42)25(20-23-16-12-10-13-17-23)39-31(44)28(35(5,6)7)40-30(43)26(37)24-18-14-11-15-19-24/h10-19,22,25-29,42H,20-21,37H2,1-9H3,(H,38,45)(H,39,44)(H,40,43)/t22-,25+,26+,27+,28-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | RPTQNDJJLCIOJR-OBXVIOLMSA-N |
