Chem
J-GLOBAL ID：201807011210922085   Nikkaji number：J3.683.479J

2-[4-[(3-Butynyl)carbamoylmethylamino]phenyl]-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]-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-[[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]-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： C35H35ClN12O3S
Molecular formula furigana： C35-H35-CL-N12-O3-S
Molecular weight： 739.260
InChI： InChI=1S/C35H35ClN12O3S/c1-5-6-15-37-29(50)19-40-25-11-13-26(14-12-25)48-45-32(43-46-48)34(51)39-17-16-38-28(49)18-27-33-44-42-22(4)47(33)35-30(20(2)21(3)52-35)31(41-27)23-7-9-24(36)10-8-23/h1,7-14,27,40H,6,15-19H2,2-4H3,(H,37,50)(H,38,49)(H,39,51)/t27-/m0/s1
InChI key： HAZWWANKYJVPOV-MHZLTWQESA-N
SMILES： Cc1sc2c(c1C)C(=N[C@@H](CC(=O)NCCNC(=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-[[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]-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-[(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-[(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}ethyl)carbamoyl]-2H-1,2,3,4-tetrazol-2-yl}phenyl)amino]acetamide
Other name (1)：
  • 2-[4-[(3-Butynyl)carbamoylmethylamino]phenyl]-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]-2H-tetrazole-5-carboxamide
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