QES
概要
| 表記: | tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate |
| 組成式: | C31 H37 N5 O3 S |
| 電荷: | 0 |
| 化学式量: | 559.722 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[(2~{R})-1-(1~{H}-indol-3-yl)-3-[(2~{S})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-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 | ACDLabs | 12.01 | CC(OC(NC(CSCC(C(NCc1cnccc1)=O)Nc2ccccc2)Cc4c3c(cccc3)nc4)=O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C31H37N5O3S/c1-31(2,3)39-30(38)36-25(16-23-19-33-27-14-8-7-13-26(23)27)20-40-21-28(35-24-11-5-4-6-12-24)29(37)34-18-22-10-9-15-32-17-22/h4-15,17,19,25,28,33,35H,16,18,20-21H2,1-3H3,(H,34,37)(H,36,38)/t25-,28-/m1/s1 |
| InChIKey | InChI | 1.03 | YCHZAYWZVPKZNW-LEAFIULHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4 |
