Chem
J-GLOBAL ID:200907022774450240
Nikkaji number:J486.125F
PD-136450
PD-136450
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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:
C35 H40 N4 O6
Molecular formula furigana:
C35-H40-N4-O6
Molecular weight:
612.727
InChI:
InChI=1S/C35H40N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/b12-11+/t21?,22?,24-,25?,29-,32?,35+/m0/s1
InChI key:
REMAMJQTIPBFTH-RITGWSPRSA-N
SMILES:
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
Systematic name (4):
(E)-4-[[(R)-2-[[(R)-2-[[(2-アダマンチルオキシ)カルボニル]アミノ]-3-(1H-インドール-3-イル)-2-メチルプロパノイル]アミノ]-1-フェニルエチル]アミノ]-4-オキソ-2-ブテン酸
(E)-4-[(R)-2-[(R)-2-[2-アダマンチルオキシカルボニルアミノ]-3-(1H-インドール-3-イル)-2-メチルプロパノイルアミノ]-1-フェニルエチルアミノ]-4-オキソ-2-ブテン酸
(2E)-3-{[(1R)-2-[(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]-1-フェニルエチル]カルバモイル}プロパ-2-エン酸
(2E)-3-{[(1R)-2-[(2R)-2-{[(adamantan-2-yloxy)carbonyl]amino}-2-[(1H-indol-3-yl)methyl]propanamido]-1-phenylethyl]carbamoyl}prop-2-enoic acid
Other name (2):
(E)-4-[(R)-2-[(R)-2-[2-Adamantyloxycarbonylamino]-3-(1H-indol-3-yl)-2-methylpropanoylamino]-1-phenylethylamino]-4-oxo-2-butenoic acid
PD-136450
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