KNJ
概要
表記: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide |
別名: | KNI-1689 |
組成式: | C30 H40 N4 O5 S |
電荷: | 0 |
化学式量: | 568.727 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 | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide |
OpenEye OEToolkits | 1.7.0 | (4R)-3-[(2S,3S)-3-[2-(4-azanyl-2,6-dimethyl-phenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide |
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(NCC(=C)/C)C3N(C(=O)C(O)C(NC(=O)COc1c(cc(N)cc1C)C)Cc2ccccc2)CSC3(C)C |
SMILES_CANONICAL | CACTVS | 3.370 | CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C |
SMILES | CACTVS | 3.370 | CC(=C)CNC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)COc3c(C)cc(N)cc3C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC(=C)C)(C)C)O)C)N |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NCC(=C)C)(C)C)O)C)N |
InChI | InChI | 1.03 | InChI=1S/C30H40N4O5S/c1-18(2)15-32-28(37)27-30(5,6)40-17-34(27)29(38)25(36)23(14-21-10-8-7-9-11-21)33-24(35)16-39-26-19(3)12-22(31)13-20(26)4/h7-13,23,25,27,36H,1,14-17,31H2,2-6H3,(H,32,37)(H,33,35)/t23-,25-,27+/m0/s1 |
InChIKey | InChI | 1.03 | YCDHYYBDJVMMOY-SCTDOJESSA-N |