Chem
J-GLOBAL ID：201807009028269665   Nikkaji number：J3.683.488I

N-[2-[[4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-1-thia-5,7,8,9a-tetraaza-1H-cyclopenta[e]azulene-6β-yl]acetylamino]ethyl]-4-[4-(4-pentynyloxy)benzoyl]benzamide

N-[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： C40H37ClN6O4S
Molecular formula furigana： C40-H37-CL-N6-O4-S
Molecular weight： 733.280
InChI： InChI=1S/C40H37ClN6O4S/c1-5-6-7-22-51-32-18-14-29(15-19-32)37(49)28-8-10-30(11-9-28)39(50)43-21-20-42-34(48)23-33-38-46-45-26(4)47(38)40-35(24(2)25(3)52-40)36(44-33)27-12-16-31(41)17-13-27/h1,8-19,33H,6-7,20-23H2,2-4H3,(H,42,48)(H,43,50)/t33-/m0/s1
InChI key： CHLLFAKXJZHLGP-XIFFEERXSA-N
SMILES： Cc1sc2c(c1C)C(=N[C@@H](CC(=O)NCCNC(=O)c1ccc(cc1)C(=O)c1ccc(OCCCC#C)cc1)c1nnc(C)n21)c1ccc(Cl)cc1
Systematic name  (3)：
  • N-[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-({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-({4-[4-(pent-4-yn-1-yloxy)benzoyl]phenyl}formamido)ethyl]acetamide
Other name (1)：
  • N-[2-[[4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-1-thia-5,7,8,9a-tetraaza-1H-cyclopenta[e]azulene-6β-yl]acetylamino]ethyl]-4-[4-(4-pentynyloxy)benzoyl]benzamide
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