LN2
Summary
| Name: | (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid |
| Formula: | C28 H25 F N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 488.507 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H25FN2O5/c1-16(28(35)36)30-26(33)25(31-15-21-5-3-4-6-22(21)27(31)34)13-18-7-9-19(10-8-18)23-14-20(17(2)32)11-12-24(23)29/h3-12,14,16,25H,13,15H2,1-2H3,(H,30,33)(H,35,36)/t16-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | TXGHAFIFHKHLOM-LMKMVOKYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O |
