110
Summary
| Name: | 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER |
| Synonyms: | BCH-10556 |
| Formula: | C28 H38 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 574.689 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate |
| OpenEye OEToolkits | 1.5.0 | butyl (2S,3S)-3-(4-aminocyclohexyl)-2-hydroxy-3-[[4-oxo-2-(phenylmethylsulfonyl)-1,3-dihydropyrrolo[5,1-f]pyrazin-6-yl]carbonylamino]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCCCC)C(O)C(NC(=O)c1ccc2n1C(=O)CN(C2)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccc2CN(CC(=O)n12)[S](=O)(=O)Cc3ccccc3)[C@H]4CC[C@H](N)CC4 |
| SMILES | CACTVS | 3.341 | CCCCOC(=O)[CH](O)[CH](NC(=O)c1ccc2CN(CC(=O)n12)[S](=O)(=O)Cc3ccccc3)[CH]4CC[CH](N)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCOC(=O)[C@H]([C@H](C1CCC(CC1)N)NC(=O)c2ccc3n2C(=O)CN(C3)S(=O)(=O)Cc4ccccc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCOC(=O)C(C(C1CCC(CC1)N)NC(=O)c2ccc3n2C(=O)CN(C3)S(=O)(=O)Cc4ccccc4)O |
| InChI | InChI | 1.03 | InChI=1S/C28H38N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25-26,34H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | RFAVPVOPIIHJKP-KCXKOMAXSA-N |
