C4A
Summary
| Name: | ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE |
| Formula: | C28 H33 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 519.592 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | ethyl [(1S)-5-amino-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)pentyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | ethyl N-[(2S)-6-amino-1-[5-[[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxo-hexan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nc(on1)Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OCC)CCCCN |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3)n1 |
| SMILES | CACTVS | 3.341 | CCOC(=O)N[CH](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)N[C@@H](CCCCN)C(=O)c1nc(on1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)NC(CCCCN)C(=O)c1nc(on1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3 |
| InChI | InChI | 1.03 | InChI=1S/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | PWHBUXLKTXHYAP-QHCPKHFHSA-N |
