DUY
概要
表記: | (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid |
組成式: | C29 H40 Br N3 O6 |
電荷: | 0 |
化学式量: | 606.548 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 | (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid |
OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[4-(4-bromophenyl)-1-[(2~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]carbonyl-piperidin-4-yl]carbonylamino]-2-cyclopentyl-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 | 12.01 | C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1 |
InChIKey | InChI | 1.03 | CZJLHKGARYEGAY-GOTSBHOMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(C(=O)N[C@@H](C3CCCC3)C(O)=O)c4ccc(Br)cc4 |
SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[CH]1C(=O)N2CCC(CC2)(C(=O)N[CH](C3CCCC3)C(O)=O)c4ccc(Br)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](C4CCCC4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N1CCCC1C(=O)N2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(C4CCCC4)C(=O)O |