OV2
概要
| 表記: | N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
| 別名: | Carmaphycin A analogue, bound from |
| 組成式: | C27 H52 N4 O6 |
| 電荷: | 0 |
| 化学式量: | 528.725 Da |
| 分子種別: | peptide-like |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide |
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(NC(C(O)C(CO)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H52N4O6/c1-9-10-11-12-22(33)30-24(18(4)5)27(37)28-20(13-14-23(34)31(7)8)26(36)29-21(15-17(2)3)25(35)19(6)16-32/h17-21,24-25,32,35H,9-16H2,1-8H3,(H,28,37)(H,29,36)(H,30,33)/t19-,20+,21+,24+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | GCNGDQPTMQHXBF-SHYPXNFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO |
| SMILES | CACTVS | 3.370 | CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CO)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)CO)O |
