A1EQN
Summary
| Name: | SRX246 |
| Formula: | C42 H49 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 703.869 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-4-oxidanylidene-2-[(3~{S},4~{R})-2-oxidanylidene-3-[(4~{S})-2-oxidanylidene-4-phenyl-1,3-oxazolidin-3-yl]-4-[(~{E})-2-phenylethenyl]azetidin-1-yl]-~{N}-[(1~{R})-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1 |
| InChIKey | InChI | 1.06 | FJUKOXWSIGULLE-JVOQCOEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](CC(=O)N1CCC(CC1)N2CCCCC2)N3[CH](C=Cc4ccccc4)[CH](N5[CH](COC5=O)c6ccccc6)C3=O)c7ccccc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1ccccc1)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)c6ccccc6)/C=C/c7ccccc7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccc1)NC(=O)C(CC(=O)N2CCC(CC2)N3CCCCC3)N4C(C(C4=O)N5C(COC5=O)c6ccccc6)C=Cc7ccccc7 |
