9JZ
Summary
| Name: | (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide |
| Formula: | C28 H38 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 506.64 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-methylaminopropanoyl]amino]ethanoyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N3C(C(=O)Nc2ccccc2c1ncccn1)C(C)CC3)C(NC(=O)C(NC)C)C4CCCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC[C@H](C)[C@H]2C(=O)Nc3ccccc3c4ncccn4 |
| SMILES | CACTVS | 3.341 | CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CC[CH](C)[CH]2C(=O)Nc3ccccc3c4ncccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CCN([C@@H]1C(=O)Nc2ccccc2c3ncccn3)C(=O)[C@H](C4CCCCC4)NC(=O)[C@H](C)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCN(C1C(=O)Nc2ccccc2c3ncccn3)C(=O)C(C4CCCCC4)NC(=O)C(C)NC |
| InChI | InChI | 1.03 | InChI=1S/C28H38N6O3/c1-18-14-17-34(28(37)23(20-10-5-4-6-11-20)33-26(35)19(2)29-3)24(18)27(36)32-22-13-8-7-12-21(22)25-30-15-9-16-31-25/h7-9,12-13,15-16,18-20,23-24,29H,4-6,10-11,14,17H2,1-3H3,(H,32,36)(H,33,35)/t18-,19-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | HNXBUVYVPBCESY-WJNSRDFLSA-N |
