Chem
J-GLOBAL ID:201807013157248485   Nikkaji number:J3.683.485D

(S)-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]-2-[(5-hexynoyl)amino]-4-(3-methyl-3H-diazirine-3-yl)butanamide

(S)-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]-2-[(5-ヘキシノイル)アミノ]-4-(3-メチル-3H-ジアジリン-3-イル)ブタンアミド
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: C33H38ClN9O3S
Molecular formula furigana: C33-H38-CL-N9-O3-S
Molecular weight: 676.240
InChI: InChI=1S/C33H38ClN9O3S/c1-6-7-8-9-26(44)37-24(14-15-33(5)41-42-33)31(46)36-17-16-35-27(45)18-25-30-40-39-21(4)43(30)32-28(19(2)20(3)47-32)29(38-25)22-10-12-23(34)13-11-22/h1,10-13,24-25H,7-9,14-18H2,2-5H3,(H,35,45)(H,36,46)(H,37,44)/t24-,25-/m0/s1
InChI key: KVFRQEVHKOFVOM-DQEYMECFSA-N
SMILES: Cc1nnc2[C@H](CC(=O)NCCNC(=O)[C@H](CCC3(C)N=N3)NC(=O)CCCC#C)N=C(c3c(C)c(C)sc3n12)c1ccc(Cl)cc1
Systematic name  (3):
  • (S)-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]-2-[(5-ヘキシノイル)アミノ]-4-(3-メチル-3H-ジアジリン-3-イル)ブタンアミド
  • N-[(1S)-1-[(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]-3-(3-メチル-3H-ジアジリン-3-イル)プロピル]ヘキサ-5-インアミド
  • N-[(1S)-1-[(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]-3-(3-methyl-3H-diazirin-3-yl)propyl]hex-5-ynamide
Other name (1):
  • (S)-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]-2-[(5-hexynoyl)amino]-4-(3-methyl-3H-diazirine-3-yl)butanamide
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