HH1
Summary
| Name: | (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE |
| Synonyms: | (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE |
| Formula: | C37 H41 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 623.738 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-tetrahydrofuran-3-yl [(1S,2S)-3-{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | [(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-4-[(1R,3R)-3-(2-amino-2-oxo-ethyl)-2,3-dihydro-1H-inden-1-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(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(CC(=O)N)C5)Cc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16 |
| SMILES | CACTVS | 3.341 | NC(=O)C[CH]1C[CH](C2=CN[C](C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN2)[C@@H]3C[C@@H](c4c3cccc4)CC(=O)N)Cc5ccccc5)O)NC(=O)O[C@H]6CCOC6 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(CC2(C(=O)C(=CN2)C3CC(c4c3cccc4)CC(=O)N)Cc5ccccc5)O)NC(=O)OC6CCOC6 |
| InChI | InChI | 1.03 | InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1 |
| InChIKey | InChI | 1.03 | SYNSHNDQFWMLJW-YZGRCXSVSA-N |
