Chem
J-GLOBAL ID：200907068426002187   Nikkaji number：J1.254.007H

BIIE-0246

BIIE-0246
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： C49H57N11O6
Molecular formula furigana： C49-H57-N11-O6
Molecular weight： 896.066
InChI： InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43+/m0/s1
InChI key： RSJAXPUYVJKAAA-KBWDKOKWSA-N
SMILES： NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)[C@H]2c3ccccc3NC(=O)c3ccccc23)CCCC1)C(=O)NCCn1c(=O)n(c2ccccc2)n(c2ccccc2)c1=O
Systematic name  (3)：
  • Nα-[2-[1-[2-[4-[(11R)-5,11-ジヒドロ-6-オキソ-6H-ジベンゾ[b,e]アゼピン-11-イル]-1-ピペラジニル]-2-オキソエチル]シクロペンチル]アセチル]-L-Arg-[2-(1,2,3,5-テトラヒドロ-1,2-ジフェニル-3,5-ジオキソ-4H-1,2,4-トリアゾール-4-イル)エチル]-NH2
  • (2S)-5-カルバムイミドアミド-N-[2-(3,5-ジオキソ-1,2-ジフェニル-1,2,4-トリアゾリジン-4-イル)エチル]-2-{2-[1-(2-オキソ-2-{4-[(2R)-10-オキソ-9-アザトリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,11,13-ヘキサエン-2-イル]ピペラジン-1-イル}エチル)シクロペンチル]アセトアミド}ペンタンアミド
  • (2S)-5-carbamimidamido-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-{2-[1-(2-oxo-2-{4-[(2R)-10-oxo-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl]piperazin-1-yl}ethyl)cyclopentyl]acetamido}pentanamide
Other name (2)：
  • Nα-[2-[1-[2-[4-[(11R)-5,11-Dihydro-6-oxo-6H-dibenzo[b,e]azepine-11-yl]-1-piperazinyl]-2-oxoethyl]cyclopentyl]acetyl]-L-Arg-[2-(1,2,3,5-tetrahydro-1,2-diphenyl-3,5-dioxo-4H-1,2,4-triazole-4-yl)ethyl]-NH2
  • BIIE-0246
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