Y26
概要
表記: | propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
組成式: | C24 H29 Cl F N7 O4 |
電荷: | 0 |
化学式量: | 533.983 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 | propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate |
OpenEye OEToolkits | 2.0.7 | propyl (2~{R},3~{S})-2-(carbamimidamidomethyl)-3-[[2-[(4-chloranyl-3-fluoranyl-phenyl)amino]-2-oxidanylidene-ethanoyl]amino]-6-(methylaminomethyl)-2,3-dihydroindole-1-carboxylate |
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 | Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCCC)CNC |
InChI | InChI | 1.06 | InChI=1S/C24H29ClFN7O4/c1-3-8-37-24(36)33-18-9-13(11-29-2)4-6-15(18)20(19(33)12-30-23(27)28)32-22(35)21(34)31-14-5-7-16(25)17(26)10-14/h4-7,9-10,19-20,29H,3,8,11-12H2,1-2H3,(H,31,34)(H,32,35)(H4,27,28,30)/t19-,20+/m1/s1 |
InChIKey | InChI | 1.06 | YVEFINLMFLWNTD-UXHICEINSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCOC(=O)N1[C@H](CNC(N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13 |
SMILES | CACTVS | 3.385 | CCCOC(=O)N1[CH](CNC(N)=N)[CH](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCCC)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCOC(=O)N1c2cc(ccc2C(C1CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC |