AKC
Summary
| Name: | 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE |
| Synonyms: | 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE |
| Formula: | C36 H39 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 625.711 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-ethoxyethyl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(3aR,8R,8aS)-2-oxo-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-8-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | 2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aS,4R,8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[3,2-d][1,3]oxazol-4-yl]-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCCOCC)NC(Cc1ccccc1)C(O)CC2(NC=C(C2=O)C4c3c(cccc3)C5NC(=O)OC45)Cc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]2(Cc3ccccc3)NC=C([C@@H]4[C@@H]5OC(=O)N[C@@H]5c6ccccc46)C2=O |
| SMILES | CACTVS | 3.341 | CCOCCOC(=O)N[CH](Cc1ccccc1)[CH](O)C[C]2(Cc3ccccc3)NC=C([CH]4[CH]5OC(=O)N[CH]5c6ccccc46)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@]2(C(=O)C(=CN2)[C@H]3c4ccccc4[C@@H]5[C@H]3OC(=O)N5)Cc6ccccc6)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOCCOC(=O)NC(Cc1ccccc1)C(CC2(C(=O)C(=CN2)C3c4ccccc4C5C3OC(=O)N5)Cc6ccccc6)O |
| InChI | InChI | 1.03 | InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1 |
| InChIKey | InChI | 1.03 | CGBRFCVAMLJVEA-ZGURCIGKSA-N |
