RUP
概要
| 表記: | (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHENYL)-N-PHENETHYL-PROPIONAMIDE |
| 組成式: | C29 H37 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 487.636 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 | 3-carbamimidoyl-N-(2-phenylethyl)-Nalpha-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]-D-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-(1-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)-N-phenethyl-propanamide |
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(NCCc1ccccc1)C(NC(=O)NC23CC4CC(C2)CC(C3)C4)Cc5cc(C(=[N@H])N)ccc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)c1cccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5)c1 |
| SMILES | CACTVS | 3.341 | NC(=N)c1cccc(C[CH](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNC(=O)[C@@H](Cc2cccc(c2)C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNC(=O)C(Cc2cccc(c2)C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4 |
| InChI | InChI | 1.03 | InChI=1S/C29H37N5O2/c30-26(31)24-8-4-7-20(14-24)15-25(27(35)32-10-9-19-5-2-1-3-6-19)33-28(36)34-29-16-21-11-22(17-29)13-23(12-21)18-29/h1-8,14,21-23,25H,9-13,15-18H2,(H3,30,31)(H,32,35)(H2,33,34,36)/t21-,22+,23-,25-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | QYKLXCYULDLMPX-ZEFMGYOLSA-N |
