BN6
概要
| 表記: | (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID |
| 組成式: | C35 H52 N6 O9 |
| 電荷: | 0 |
| 化学式量: | 700.822 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (2S)-({N-[(2R,3S,9S)-9-cyclohexyl-3,6-bis(cyclopropylmethyl)-2-hydroxy-14-methyl-5,8,11-trioxo-12-oxa-4,6,7,10-tetraazapentadecan-1-oyl]glycyl}amino)(phenyl)ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[2-[[(2R,3S)-3-[[[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-(cyclopropylmethyl)carbamoyl]amino]-4-cyclopropyl-2-hydroxy-butanoyl]amino]ethanoylamino]-2-phenyl-ethanoic 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 | 10.04 | O=C(NC(C(O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)N(NC(=O)C(NC(=O)OCC(C)C)C3CCCCC3)CC4CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@@H](O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4 |
| SMILES | CACTVS | 3.341 | CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[CH](CC3CC3)[CH](O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@H](C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)COC(=O)NC(C1CCCCC1)C(=O)NN(CC2CC2)C(=O)NC(CC3CC3)C(C(=O)NCC(=O)NC(c4ccccc4)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C35H52N6O9/c1-21(2)20-50-35(49)39-28(24-9-5-3-6-10-24)31(44)40-41(19-23-15-16-23)34(48)37-26(17-22-13-14-22)30(43)32(45)36-18-27(42)38-29(33(46)47)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26,28-30,43H,3,5-6,9-10,13-20H2,1-2H3,(H,36,45)(H,37,48)(H,38,42)(H,39,49)(H,40,44)(H,46,47)/t26-,28-,29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | PLFWZBVXDUFZCY-ZVVXMFRTSA-N |
