Chem
J-GLOBAL ID：201807009320200269   Nikkaji number：J3.683.480C

2-[4-[(3-Butynyl)carbamoylmethylamino]phenyl]-N-[2-[2-[2-[[4-(4-chlorophenyl)-2,3,9-trimethyl-6H-1-thia-5,7,8,9a-tetraaza-1H-cyclopenta[e]azulene-6β-yl]acetylamino]ethoxy]ethoxy]ethyl]-2H-tetrazole-5-carboxamide

2-[4-[(3-ブチニル)カルバモイルメチルアミノ]フェニル]-N-[2-[2-[2-[[4-(4-クロロフェニル)-2,3,9-トリメチル-6H-1-チア-5,7,8,9a-テトラアザ-1H-シクロペンタ[e]アズレン-6β-イル]アセチルアミノ]エトキシ]エトキシ]エチル]-2H-テトラゾール-5-カルボアミド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C39H43ClN12O5S
Molecular formula furigana： C39-H43-CL-N12-O5-S
Molecular weight： 827.360
InChI： InChI=1S/C39H43ClN12O5S/c1-5-6-15-41-33(54)23-44-29-11-13-30(14-12-29)52-49-36(47-50-52)38(55)43-17-19-57-21-20-56-18-16-42-32(53)22-31-37-48-46-26(4)51(37)39-34(24(2)25(3)58-39)35(45-31)27-7-9-28(40)10-8-27/h1,7-14,31,44H,6,15-23H2,2-4H3,(H,41,54)(H,42,53)(H,43,55)/t31-/m0/s1
InChI key： FVWBQOLLNVRQFH-HKBQPEDESA-N
SMILES： Cc1sc2c(c1C)C(=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1nnn(n1)c1ccc(NCC(=O)NCCC#C)cc1)c1nnc(C)n21)c1ccc(Cl)cc1
Systematic name  (3)：
  • 2-[4-[(3-ブチニル)カルバモイルメチルアミノ]フェニル]-N-[2-[2-[2-[[4-(4-クロロフェニル)-2,3,9-トリメチル-6H-1-チア-5,7,8,9a-テトラアザ-1H-シクロペンタ[e]アズレン-6β-イル]アセチルアミノ]エトキシ]エトキシ]エチル]-2H-テトラゾール-5-カルボアミド
  • N-(ブタ-3-イン-1-イル)-2-({4-[5-({2-[2-(2-{2-[(9S)-7-(4-クロロフェニル)-4,5,13-トリメチル-3-チア-1,8,11,12-テトラアザトリシクロ[8.3.0.02,6]トリデカ-2(6),4,7,10,12-ペンタエン-9-イル]アセトアミド}エトキシ)エトキシ]エチル}カルバモイル)-2H-1,2,3,4-テトラゾール-2-イル]フェニル}アミノ)アセトアミド
  • N-(but-3-yn-1-yl)-2-({4-[5-({2-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}ethoxy)ethoxy]ethyl}carbamoyl)-2H-1,2,3,4-tetrazol-2-yl]phenyl}amino)acetamide
Other name (1)：
  • 2-[4-[(3-Butynyl)carbamoylmethylamino]phenyl]-N-[2-[2-[2-[[4-(4-chlorophenyl)-2,3,9-trimethyl-6H-1-thia-5,7,8,9a-tetraaza-1H-cyclopenta[e]azulene-6β-yl]acetylamino]ethoxy]ethoxy]ethyl]-2H-tetrazole-5-carboxamide
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