Chem
J-GLOBAL ID：200907055694325458   Nikkaji number：J1.371.735D

BIBN-4096BS

BIBN-4096BS
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： C38H47Br2N9O5
Molecular formula furigana： C38-H47-BR2-N9-O5
Molecular weight： 869.660
InChI： InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
InChI key： ITIXDWVDFFXNEG-JHOUSYSJSA-N
SMILES： NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Systematic name  (3)：
  • N-[(R)-2-[[(S)-5-アミノ-1-[[4-(4-ピリジニル)-1-ピペラジニル]カルボニル]ペンチル]アミノ]-1-(3,5-ジブロモ-4-ヒドロキシベンジル)-2-オキソエチル]-4-[2-オキソ-1,4-ジヒドロキナゾリン-3(2H)-イル]-1-ピペリジンカルボアミド
  • (2R)-N-[(2S)-6-アミノ-1-オキソ-1-[4-(ピリジン-4-イル)ピペラジン-1-イル]ヘキサン-2-イル]-3-(3,5-ジブロモ-4-ヒドロキシフェニル)-2-{[4-(2-オキソ-1,2,3,4-テトラヒドロキナゾリン-3-イル)ピペリジン-1-カルボニル]アミノ}プロパンアミド
  • (2R)-N-[(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-{[4-(2-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)piperidine-1-carbonyl]amino}propanamide
Other name (2)：
  • N-[(R)-2-[[(S)-5-Amino-1-[[4-(4-pyridinyl)-1-piperazinyl]carbonyl]pentyl]amino]-1-(3,5-dibromo-4-hydroxybenzyl)-2-oxoethyl]-4-[2-oxo-1,4-dihydroquinazoline-3(2H)-yl]-1-piperidinecarboxamide
  • BIBN-4096BS
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