G85
概要
| 表記: | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide |
| 組成式: | C35 H48 N4 O8 |
| 電荷: | 0 |
| 化学式量: | 652.778 Da |
| 分子種別: | peptide-like |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | ethyl (4R)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C35H48N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | JRBUWNJDFCUWEM-CRNKYVSFSA-N |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.370 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](COC(C)(C)C)NC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(COC(C)(C)C)NC(=O)OCc3ccccc3 |
