Chem
J-GLOBAL ID:200907050521902415   Nikkaji number:J1.170.813G

1-[(18S,21S,24S,27S,30S)-1,16,19,22,25,28,31-Heptaoxo-18-(hydroxymethyl)-21-(1-hydroxyethyl)-24-isobutyl-27-(2-oxo-2-aminoethyl)-30-benzyl-17,20,23,26,29-pentaazahentriacontane-1-yl]L-Pro-L-Gln-L-Ala-L-Thr-L-Leu-L-Trp-OH

1-[(18S,21S,24S,27S,30S)-1,16,19,22,25,28,31-ヘプタオキソ-18-(ヒドロキシメチル)-21-(1-ヒドロキシエチル)-24-イソブチル-27-(2-オキソ-2-アミノエチル)-30-ベンジル-17,20,23,26,29-ペンタアザヘントリアコンタン-1-イル]L-Pro-L-Gln-L-Ala-L-Thr-L-Leu-L-Trp-OH
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: C76H116N14O19
Molecular formula furigana: C76-H116-N14-O19
Molecular weight: 1529.843
InChI: InChI=1S/C76H116N14O19/c1-44(2)36-55(70(102)84-57(40-62(78)96)69(101)81-51(42-91)38-49-26-19-18-20-27-49)85-75(107)66(48(7)94)89-72(104)59(43-92)82-63(97)31-21-16-14-12-10-8-9-11-13-15-17-22-32-64(98)90-35-25-30-60(90)73(105)83-54(33-34-61(77)95)68(100)80-46(5)67(99)88-65(47(6)93)74(106)86-56(37-45(3)4)71(103)87-58(76(108)109)39-50-41-79-53-29-24-23-28-52(50)53/h18-20,23-24,26-29,41-42,44-48,51,54-60,65-66,79,92-94H,8-17,21-22,25,30-40,43H2,1-7H3,(H2,77,95)(H2,78,96)(H,80,100)(H,81,101)(H,82,97)(H,83,105)(H,84,102)(H,85,107)(H,86,106)(H,87,103)(H,88,99)(H,89,104)(H,108,109)/t46-,47+,48?,51-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
InChI key: PQSACLIYSVDGFK-AOELYNIHSA-N
SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Systematic name  (3):
  • 1-[(18S,21S,24S,27S,30S)-1,16,19,22,25,28,31-ヘプタオキソ-18-(ヒドロキシメチル)-21-(1-ヒドロキシエチル)-24-イソブチル-27-(2-オキソ-2-アミノエチル)-30-ベンジル-17,20,23,26,29-ペンタアザヘントリアコンタン-1-イル]L-Pro-L-Gln-L-Ala-L-Thr-L-Leu-L-Trp-OH
  • (2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-4-カルバモイル-2-{[(2S)-1-(15-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-カルバモイル-1-{[(2S)-1-オキソ-3-フェニルプロパン-2-イル]カルバモイル}エチル]カルバモイル}-3-メチルブチル]カルバモイル}-2-ヒドロキシプロピル]カルバモイル}-2-ヒドロキシエチル]カルバモイル}ペンタデカノイル)ピロリジン-2-イル]ホルムアミド}ブタンアミド]プロパンアミド]-3-ヒドロキシブタンアミド]-4-メチルペンタンアミド]-3-(1H-インドール-3-イル)プロパン酸
  • (2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-1-(15-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentadecanoyl)pyrrolidin-2-yl]formamido}butanamido]propanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid
Other name (1):
  • 1-[(18S,21S,24S,27S,30S)-1,16,19,22,25,28,31-Heptaoxo-18-(hydroxymethyl)-21-(1-hydroxyethyl)-24-isobutyl-27-(2-oxo-2-aminoethyl)-30-benzyl-17,20,23,26,29-pentaazahentriacontane-1-yl]L-Pro-L-Gln-L-Ala-L-Thr-L-Leu-L-Trp-OH
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