39Q
Summary
| Name: | N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide |
| Formula: | C31 H42 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 582.688 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-3-(4-methoxyphenyl)-N-[(2S,4R)-4-methyl-5-oxidanyl-3-oxidanylidene-1-phenyl-pentan-2-yl]-2-[[(2R)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)Cc1ccccc1)Cc2ccc(OC)cc2)C)CN3CCOCC3 |
| InChI | InChI | 1.03 | InChI=1S/C31H42N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,36H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | DYDSDBSJGQLVQB-SZUBIPLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)[C@H](C)CO)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)C(=O)[CH](C)CO)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)CN3CCOCC3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CO)C(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3 |
