YXM
Summary
| Name: | N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide |
| Formula: | C32 H35 N2 O5 P |
| Formal charge: | 0 |
| Formula weight: | 558.604 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{R})-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]-5-(triphenyl-$l^{5}-phosphanyl)pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O)CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C32H35N2O5P/c35-24-30(32(37)25-19-21-26(22-20-25)34(38)39)33-31(36)18-10-11-23-40(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-9,12-17,19-22,30,32,35,37,40H,10-11,18,23-24H2,(H,33,36)/t30-,32-/m1/s1 |
| InChIKey | InChI | 1.03 | QTBIPHCDEMVXOU-XLJNKUFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)[C@H](O)c4ccc(cc4)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | OC[CH](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)[CH](O)c4ccc(cc4)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)P(CCCCC(=O)N[C@H](CO)[C@@H](c2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)P(CCCCC(=O)NC(CO)C(c2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4ccccc4 |
