LLV
Summary
| Name: | (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid |
| Formula: | C28 H24 Br F N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 567.403 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-(6-bromanyl-3-oxidanylidene-1~{H}-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H24BrFN2O5/c1-15(28(36)37)31-26(34)25(32-14-20-12-21(29)8-9-22(20)27(32)35)11-17-3-5-18(6-4-17)23-13-19(16(2)33)7-10-24(23)30/h3-10,12-13,15,25H,11,14H2,1-2H3,(H,31,34)(H,36,37)/t15-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | OIZONSTWGHXIOF-MQNRADLISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4cc(Br)ccc4C3=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4cc(Br)ccc4C3=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)N3Cc4cc(ccc4C3=O)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4cc(ccc4C3=O)Br |
