MYP
Summary
| Name: | 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE |
| Formula: | C31 H42 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 582.754 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | Nalpha-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | 4-morpholin-4-yl-N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-(phenylsulfonyl)hex-1-en-3-yl]amino]propan-2-yl]piperidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccccc1)/C=C/C(NC(=O)C(NC(=O)N3CCC(N2CCOCC2)CC3)Cc4ccccc4)CCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CC[C@@H](CC2)N3CCOCC3)/C=C/[S](=O)(=O)c4ccccc4 |
| SMILES | CACTVS | 3.341 | CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CC[CH](CC2)N3CCOCC3)C=C[S](=O)(=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@@H](C=CS(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(C=CS(=O)(=O)c1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4 |
| InChI | InChI | 1.03 | InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/t26-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | OFBHNKJTHNHXQT-WNJJXGMVSA-N |
