0D6
Summary
| Name: | N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide |
| Synonyms: | APC3328 |
| Formula: | C28 H40 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 528.707 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]pentan-2-yl]piperazine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCNCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3 |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)N1CCNCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCNCC3 |
| InChI | InChI | 1.03 | InChI=1S/C28H40N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,22,24,26,29H,13-21H2,1-2H3,(H,30,33)(H,31,34)/t24-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | GZQYXFWTRHRNKT-AHWVRZQESA-N |
