2G6
概要
表記: | P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid |
別名: | N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide |
組成式: | C21 H36 N3 O5 P |
電荷: | 0 |
化学式量: | 441.501 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~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide |
OpenEye OEToolkits | 1.7.6 | N-[(2S)-1-(3,3-dimethylbutylamino)-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 |
SMILES | ACDLabs | 12.01 | O=C(NCCC(C)(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
InChI | InChI | 1.03 | InChI=1S/C21H36N3O5P/c1-16(2)13-18(19(25)22-12-11-21(3,4)5)24-30(27,28)15-23-20(26)29-14-17-9-7-6-8-10-17/h6-10,16,18H,11-15H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t18-/m0/s1 |
InChIKey | InChI | 1.03 | TXSGDQAWMSICEP-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C |
SMILES | CACTVS | 3.385 | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |