Chem
J-GLOBAL ID：200907000019260038   Nikkaji number：J449.552G

N-(4-Ethoxycarbonylpiperidinocarbonyl)-L-Phe-βAla-[(3S,4S)-4-(cyclohexylmethyl)-3-hydroxy-γAbu-]-L-Ile-(4-amino-2-methyl-5-pyrimidinylmethyl)NH2

N-(4-エトキシカルボニルピペリジノカルボニル)-L-Phe-βAla-[(3S,4S)-4-(シクロヘキシルメチル)-3-ヒドロキシ-γAbu-]-L-Ile-(4-アミノ-2-メチル-5-ピリミジニルメチル)NH2
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： C44H67N9O8
Molecular formula furigana： C44-H67-N9-O8
Molecular weight： 850.075
InChI： InChI=1S/C44H67N9O8/c1-5-28(3)39(42(58)48-27-33-26-47-29(4)49-40(33)45)52-38(56)25-36(54)34(23-30-13-9-7-10-14-30)50-37(55)17-20-46-41(57)35(24-31-15-11-8-12-16-31)51-44(60)53-21-18-32(19-22-53)43(59)61-6-2/h8,11-12,15-16,26,28,30,32,34-36,39,54H,5-7,9-10,13-14,17-25,27H2,1-4H3,(H,46,57)(H,48,58)(H,50,55)(H,51,60)(H,52,56)(H2,45,47,49)/t28-,34-,35-,36-,39-/m0/s1
InChI key： OJSJJFYMVWKMPG-KUCMJJRQSA-N
SMILES： CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc1cnc(C)nc1N
Systematic name  (3)：
  • N-(4-エトキシカルボニルピペリジノカルボニル)-L-Phe-βAla-[(3S,4S)-4-(シクロヘキシルメチル)-3-ヒドロキシ-γAbu-]-L-Ile-(4-アミノ-2-メチル-5-ピリミジニルメチル)NH2
  • エチル 1-{[(1S)-1-[(2-{[(2S,3S)-4-{[(1S,2S)-1-{[(4-アミノ-2-メチルピリミジン-5-イル)メチル]カルバモイル}-2-メチルブチル]カルバモイル}-1-シクロヘキシル-3-ヒドロキシブタン-2-イル]カルバモイル}エチル)カルバモイル]-2-フェニルエチル]カルバモイル}ピペリジン-4-カルボキシラート
  • ethyl 1-{[(1S)-1-[(2-{[(2S,3S)-4-{[(1S,2S)-1-{[(4-amino-2-methylpyrimidin-5-yl)methyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-cyclohexyl-3-hydroxybutan-2-yl]carbamoyl}ethyl)carbamoyl]-2-phenylethyl]carbamoyl}piperidine-4-carboxylate
Other name (1)：
  • N-(4-Ethoxycarbonylpiperidinocarbonyl)-L-Phe-βAla-[(3S,4S)-4-(cyclohexylmethyl)-3-hydroxy-γAbu-]-L-Ile-(4-amino-2-methyl-5-pyrimidinylmethyl)NH2
Thsaurus map：
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