OQA
概要
| 表記: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
| 組成式: | C33 H45 N3 O8 |
| 電荷: | 0 |
| 化学式量: | 611.726 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 | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | methyl ~{N}-[(2~{S},3~{R})-1-[[(2~{S},3~{S},5~{S})-5-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-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 | c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(CC)C)NC(OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C33H45N3O8/c1-4-21(2)29(36-32(39)41-3)30(38)35-26(18-23-13-9-6-10-14-23)27(37)19-24(17-22-11-7-5-8-12-22)34-33(40)44-28-20-43-31-25(28)15-16-42-31/h5-14,21,24-29,31,37H,4,15-20H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t21-,24+,25+,26+,27+,28+,29+,31-/m1/s1 |
| InChIKey | InChI | 1.03 | ZTHXXPRDWPPMMG-CDZRAOLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34 |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)OC)C(=O)N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)NC(=O)OC |
