1BH
Summary
| Name: | N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL |
| Formula: | C26 H33 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 467.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.341 | C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](C)NC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)OCc3ccccc3)O |
| InChI | InChI | 1.03 | InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | MACLRJNEKXUAJK-YDLSIGKMSA-N |
