PRD_002252
Summary
| Name: | N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide |
| Formula: | C37 H39 F N4 O4 |
| Fomular weight: | 622.728 |
| Component type: | peptide-like |
| Polymer sequences: | TCA, 7CC, PFF, 7CD |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}',~{N}'-diethyl-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C([C@H]=Cc1ccccc1)(=O)NC(C(=O)NC(Cc2ccc(cc2)F)C(=O)NCc3c4c(ccc3)cccc4)CC(=O)N(CC)CC |
| InChI | InChI | 1.06 | InChI=1S/C37H39FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-22,32-33H,3-4,23-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/b22-19+/t32-,33-/m0/s1 |
| InChIKey | InChI | 1.06 | GDEDTAMXMSKSNF-DBGGJHLHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C(=O)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34 |
| SMILES | CACTVS | 3.385 | CCN(CC)C(=O)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)NCc3cccc4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=O)/C=C/c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)CC(C(=O)NC(Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=O)C=Cc4ccccc4 |
