L27
Summary
| Name: | {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER |
| Synonyms: | LDC271 INHIBITOR |
| Formula: | C35 H37 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 595.685 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | [(3S)-oxolan-3-yl] N-[(2S,3S)-3-hydroxy-4-[(2S)-3-oxo-4-[(4R)-1-oxo-3,4-dihydro-2H-isoquinolin-4-yl]-2-(phenylmethyl)-1H-pyrrol-2-yl]-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(=O)NC5)Cc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H](C[C@]1(Cc2ccccc2)NC=C([C@@H]3CNC(=O)c4ccccc34)C1=O)[C@H](Cc5ccccc5)NC(=O)O[C@H]6CCOC6 |
| SMILES | CACTVS | 3.341 | O[CH](C[C]1(Cc2ccccc2)NC=C([CH]3CNC(=O)c4ccccc34)C1=O)[CH](Cc5ccccc5)NC(=O)O[CH]6CCOC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN2)[C@@H]3CNC(=O)c4c3cccc4)Cc5ccccc5)O)NC(=O)O[C@H]6CCOC6 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(CC2(C(=O)C(=CN2)C3CNC(=O)c4c3cccc4)Cc5ccccc5)O)NC(=O)OC6CCOC6 |
| InChI | InChI | 1.03 | InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28,30-31,37,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28+,30-,31-,35-/m0/s1 |
| InChIKey | InChI | 1.03 | BFWPVLSACSESSM-VHGZSVTHSA-N |
