Chem
J-GLOBAL ID：201807008375773660   Nikkaji number：J3.683.484F

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]-4-[4-(4-pentynyloxy)benzoyl]benzamide

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]-4-[4-(4-ペンチニルオキシ)ベンゾイル]ベンズアミド
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： C44H45ClN6O6S
Molecular formula furigana： C44-H45-CL-N6-O6-S
Molecular weight： 821.390
InChI： InChI=1S/C44H45ClN6O6S/c1-5-6-7-22-57-36-18-14-33(15-19-36)41(53)32-8-10-34(11-9-32)43(54)47-21-24-56-26-25-55-23-20-46-38(52)27-37-42-50-49-30(4)51(42)44-39(28(2)29(3)58-44)40(48-37)31-12-16-35(45)17-13-31/h1,8-19,37H,6-7,20-27H2,2-4H3,(H,46,52)(H,47,54)/t37-/m0/s1
InChI key： BTYZJRVTQDWRFK-QNGWXLTQSA-N
SMILES： Cc1sc2c(c1C)C(=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1ccc(cc1)C(=O)c1ccc(OCCCC#C)cc1)c1nnc(C)n21)c1ccc(Cl)cc1
Systematic name  (3)：
  • 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]-4-[4-(4-ペンチニルオキシ)ベンゾイル]ベンズアミド
  • 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]-N-(2-{2-[2-({4-[4-(ペンタ-4-イン-1-イルオキシ)ベンゾイル]フェニル}ホルムアミド)エトキシ]エトキシ}エチル)アセトアミド
  • 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]-N-(2-{2-[2-({4-[4-(pent-4-yn-1-yloxy)benzoyl]phenyl}formamido)ethoxy]ethoxy}ethyl)acetamide
Other name (1)：
  • 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]-4-[4-(4-pentynyloxy)benzoyl]benzamide
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