AXQ
概要
| 表記: | {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER |
| 組成式: | C31 H55 N5 O7 S2 |
| 電荷: | 0 |
| 化学式量: | 673.928 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 | tert-butyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate |
| OpenEye OEToolkits | 1.5.0 | tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-4-[[(2S)-1-butylamino-3-methyl-1-oxo-butan-2-yl]amino]-1-hydroxy-3-methyl-4-oxo-butyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-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 | 10.04 | O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C |
| SMILES | CACTVS | 3.341 | CCCCNC(=O)[CH](NC(=O)[CH](C)C[CH](O)[CH]1CSCC=CCSC[CH](NC(=O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)C[C@@H]([C@@H]1CSC\C=C\CSC[C@@H](C(=O)N[C@H](C(=O)N1)C)NC(=O)OC(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)C(C(C)C)NC(=O)C(C)CC(C1CSCC=CCSCC(C(=O)NC(C(=O)N1)C)NC(=O)OC(C)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | YFVXRNZNJJXEKV-DYASFXQMSA-N |
