DEJ
概要
| 表記: | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate |
| 組成式: | C28 H39 N5 O3 S |
| 電荷: | 0 |
| 化学式量: | 525.706 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 [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-3-oxidanylidene-2-(propan-2-ylamino)-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(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)=O)C(=O)NCc3cccnc3)C |
| InChI | InChI | 1.03 | InChI=1S/C28H39N5O3S/c1-19(2)32-25(26(34)31-15-20-9-8-12-29-14-20)18-37-17-22(33-27(35)36-28(3,4)5)13-21-16-30-24-11-7-6-10-23(21)24/h6-12,14,16,19,22,25,30,32H,13,15,17-18H2,1-5H3,(H,31,34)(H,33,35)/t22-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | DBOABZUTUVHXIF-DHLKQENFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3 |
| SMILES | CACTVS | 3.385 | CC(C)N[CH](CSC[CH](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)NC(CSCC(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3 |
