A1J21
Summary
| Name: | 4-[[cyclopropyl-[(~{Z})-2-methyl-4-(5-oxidanylidene-2~{H}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{N}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide |
| Formula: | C37 H40 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 636.737 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[cyclopropyl-[(~{Z})-2-methyl-4-(5-oxidanylidene-2~{H}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{N}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H40N4O6/c1-25(6-15-32-23-47-24-34(43)38-32)36(45)41(33-16-17-33)21-27-7-11-29(12-8-27)35(44)39-31-5-3-4-26(20-31)18-19-40(2)37(46)30-13-9-28(22-42)10-14-30/h3-15,20,25,33,42H,16-19,21-24H2,1-2H3,(H,39,44)/b15-6-/t25-/m1/s1 |
| InChIKey | InChI | 1.06 | AIMZAKOWTDKKHP-HNECRKQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](\C=C/C1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(CCN(C)C(=O)c4ccc(CO)cc4)c3)C5CC5 |
| SMILES | CACTVS | 3.385 | C[CH](C=CC1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(CCN(C)C(=O)c4ccc(CO)cc4)c3)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(/C=C\C1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(c3)CCN(C)C(=O)c4ccc(cc4)CO)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C=CC1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(c3)CCN(C)C(=O)c4ccc(cc4)CO)C5CC5 |
