IES
概要
| 表記: | propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate |
| 組成式: | C30 H40 N4 O6 |
| 電荷: | 0 |
| 化学式量: | 552.662 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 | propan-2-yl [(2S,4R)-1-acetyl-6-(4-{[8-(hydroxyamino)-8-oxooctanoyl]amino}phenyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate |
| OpenEye OEToolkits | 1.9.2 | propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-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 | O=C(NO)CCCCCCC(=O)Nc3ccc(c1ccc2c(c1)C(NC(=O)OC(C)C)CC(N2C(=O)C)C)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C30H40N4O6/c1-19(2)40-30(38)32-26-17-20(3)34(21(4)35)27-16-13-23(18-25(26)27)22-11-14-24(15-12-22)31-28(36)9-7-5-6-8-10-29(37)33-39/h11-16,18-20,26,39H,5-10,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t20-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | JLNZMTDBARFXJN-RXFWQSSRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3 |
| SMILES | CACTVS | 3.385 | CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O)OC(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O)OC(C)C |
