Chem
J-GLOBAL ID：200907000531065883   Nikkaji number：J567.129I

PD-140376

PD-140376
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： C33H40N4O5
Molecular formula furigana： C33-H40-N4-O5
Molecular weight： 572.706
InChI： InChI=1S/C33H40N4O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17,34H2,1H3,(H,36,40)(H,37,41)(H,38,39)/t20?,21?,22-,23?,26-,30?,33+/m0/s1
InChI key： ADYHBZJCWPIGJS-WVHYODOHSA-N
SMILES： C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)C[C@@H]1C3)C(=O)N[C@H](CC(=O)O)Cc1ccc(N)cc1
Systematic name  (3)：
  • (βS)-4-アミノ-β-[[(R)-3-(1H-インドール-3-イル)-2-メチル-1-オキソ-2-[[(トリシクロ[3.3.1.13,7]デカン-2-イルオキシ)カルボニル]アミノ]プロピル]アミノ]ベンゼンブタン酸
  • (3S)-3-[(2R)-2-{[(アダマンタン-2-イルオキシ)カルボニル]アミノ}-2-[(1H-インドール-3-イル)メチル]プロパンアミド]-4-(4-アミノフェニル)ブタン酸
  • (3S)-3-[(2R)-2-{[(adamantan-2-yloxy)carbonyl]amino}-2-[(1H-indol-3-yl)methyl]propanamido]-4-(4-aminophenyl)butanoic acid
Other name (2)：
  • PD-140376
  • (βS)-4-Amino-β-[[(R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]decan-2-yloxy)carbonyl]amino]propyl]amino]benzenebutanoic acid
CAS registry number： 149027-97-4
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