IN0
Summary
| Name: | N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID |
| Synonyms: | CP-320473 |
| Formula: | C30 H31 Cl N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 567.029 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]ethanoylamino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(C(=O)O)NC(=O)CC1OC(c2cc(Cl)ccc2N(C1=O)CC(C)(C)C)c4c3ccccc3ccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[C@H](c2cccc3ccccc23)c4cc(Cl)ccc14 |
| SMILES | CACTVS | 3.341 | CC(C)(C)CN1C(=O)[CH](CC(=O)N[CH](CC(O)=O)C(O)=O)O[CH](c2cccc3ccccc23)c4cc(Cl)ccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)CN1c2ccc(cc2C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl |
| InChI | InChI | 1.03 | InChI=1S/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1 |
| InChIKey | InChI | 1.03 | GXDQAFKUUPODFF-CAKYRVLISA-N |
