Chem
J-GLOBAL ID:201707019641331983
Nikkaji number:J3.645.247A
N,N′,N′′-Tris[(S)-1-(hydroxycarbonyl)-2-(1H-indole-3-yl)ethyl]cyclohexane-1β,3β,5β-tricarboxamide
N,N′,N′′-トリス[(S)-1-(ヒドロキシカルボニル)-2-(1H-インドール-3-イル)エチル]シクロヘキサン-1β,3β,5β-トリカルボアミド
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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:
C42 H42 N6 O9
Molecular formula furigana:
C42-H42-N6-O9
Molecular weight:
774.831
InChI:
InChI=1S/C42H42N6O9/c49-37(46-34(40(52)53)16-25-19-43-31-10-4-1-7-28(25)31)22-13-23(38(50)47-35(41(54)55)17-26-20-44-32-11-5-2-8-29(26)32)15-24(14-22)39(51)48-36(42(56)57)18-27-21-45-33-12-6-3-9-30(27)33/h1-12,19-24,34-36,43-45H,13-18H2,(H,46,49)(H,47,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)/t22?,23?,24?,34-,35-,36-/m0/s1
InChI key:
BODWZWVUCZJERR-UXHGWAENSA-N
SMILES:
OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](CC(C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Systematic name (3):
N,N′,N′′-トリス[(S)-1-(ヒドロキシカルボニル)-2-(1H-インドール-3-イル)エチル]シクロヘキサン-1β,3β,5β-トリカルボアミド
(2S)-2-{[3,5-ビス({[(1S)-1-カルボキシ-2-(1H-インドール-3-イル)エチル]カルバモイル})シクロヘキシル]ホルムアミド}-3-(1H-インドール-3-イル)プロパン酸
(2S)-2-{[3,5-bis({[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl})cyclohexyl]formamido}-3-(1H-indol-3-yl)propanoic acid
Other name (1):
N,N′,N′′-Tris[(S)-1-(hydroxycarbonyl)-2-(1H-indole-3-yl)ethyl]cyclohexane-1β,3β,5β-tricarboxamide
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