PRD_000325
Summary
| Name: | Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide |
| Synonyms: | APC-3316, bound form 4-Methylpiperazine-1-carboxylic acid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]-2-phenylethyl]amide, bound form |
| Formula: | C32 H40 N4 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 576.749 |
| Component type: | peptide-like |
| Polymer sequences: | ODS, PHE, NFP |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000194 |
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.2 | 4-methyl-N-[1-oxidanylidene-3-phenyl-1-[[1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCN(C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | VZSXPUDQSLKVIR-JDXGNMNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4 |
| SMILES | CACTVS | 3.370 | CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4 |
