6QC
概要
表記: | ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
別名: | JC148 |
組成式: | C21 H36 N3 O5 P |
電荷: | 0 |
化学式量: | 441.501 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 | 2.0.5 | ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
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/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19-/m0/s1 |
InChIKey | InChI | 1.03 | JBYBUNCIQMPTHL-HKUYNNGSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)C |
SMILES | CACTVS | 3.385 | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.5 | CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |