CXG
概要
| 表記: | METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE |
| 組成式: | C40 H55 N5 O6 |
| 電荷: | 0 |
| 化学式量: | 701.895 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 1.6.1 | methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES_CANONICAL | CACTVS | 3.352 | CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C |
| SMILES | CACTVS | 3.352 | CNC(=O)[CH](NC(=O)[C](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(C)(C)[C@@H](C(=O)NC)NC(=O)[C@@](CCC[N@](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C)(C)C(C(=O)NC)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O |
| InChI | InChI | 1.03 | InChI=1S/C40H55N5O6/c1-38(2,3)32(34(46)41-7)42-36(48)40(50,26-28-16-11-9-12-17-28)24-15-25-45(44-35(47)33(39(4,5)6)43-37(49)51-8)27-29-20-22-31(23-21-29)30-18-13-10-14-19-30/h9-14,16-23,32-33,50H,15,24-27H2,1-8H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)/t32-,33-,40-/m1/s1 |
| InChIKey | InChI | 1.03 | TXYBNSUGKNIMSP-UBNGCCFSSA-N |
