6H5
概要
| 表記: | 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine |
| 組成式: | C30 H35 N5 O5 |
| 電荷: | 0 |
| 化学式量: | 545.629 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 | 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-2-azanyl-3-[4-[[~{N}-[[2-(3-methoxyphenoxy)-6-piperidin-1-yl-phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic 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 | N(\C(=N)NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)C(=O)c4ccc(cc4)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C30H35N5O5/c1-39-22-7-5-8-23(18-22)40-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)21-13-11-20(12-14-21)17-25(31)29(37)38/h5-14,18,25H,2-4,15-17,19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | UDMPHIGEFLMAIW-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[C@H](N)C(O)=O)cc4)c1 |
| SMILES | CACTVS | 3.385 | COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[CH](N)C(O)=O)cc4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(/NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)\NC(=O)c4ccc(cc4)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | COc1cccc(c1)Oc2cccc(c2CNC(=N)NC(=O)c3ccc(cc3)CC(C(=O)O)N)N4CCCCC4 |
