HWY
概要
| 表記: | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| 組成式: | C34 H41 N3 O8 S |
| 電荷: | 0 |
| 化学式量: | 651.77 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 | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | [(3~{a}~{S},5~{R},6~{a}~{R})-2-oxidanylidene-3-phenyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d][1,3]oxazol-5-yl] ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-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 | C(N(CC(C(Cc1ccccc1)NC(=O)OC4CC2C(OC(=O)N2c3ccccc3)C4)O)S(c5ccc(cc5)OC)(=O)=O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1 |
| InChIKey | InChI | 1.03 | MCFYAJCOYWLLEO-YGMVDIOKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC(=O)N([C@H]4C3)c5ccccc5 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4OC(=O)N([CH]4C3)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC |
