91U
Summary
| Name: | N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
| Formula: | C23 H32 Cl N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 433.971 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-1-[(2R)-2-acetamido-3-cyclohexyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(NC(=O)C)CC2CCCCC2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(c3)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC(CC1CCCCC1)C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl |
| InChI | InChI | 1.03 | InChI=1S/C23H32ClN3O3/c1-16(28)26-20(14-17-7-3-2-4-8-17)23(30)27-12-6-11-21(27)22(29)25-15-18-9-5-10-19(24)13-18/h5,9-10,13,17,20-21H,2-4,6-8,11-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | NEBILTDHZWSWJN-RTWAWAEBSA-N |
