Chem
J-GLOBAL ID:200907031092454722   Nikkaji number:J515.485E

N-[(2S)-2-[[(3aβ,6aβ)-1-(L-Lys-L-Asp-L-Ser-L-Phe-L-Phe-)-6-Oxooctahydropyrrolo[3,4-b]pyrrol]-5-yl]-4-methylpentanoyl]-L-Met-NH2

N-[(2S)-2-[[(3aβ,6aβ)-1-(L-Lys-L-Asp-L-Ser-L-Phe-L-Phe-)-6-オキソオクタヒドロピロロ[3,4-b]ピロール]-5-イル]-4-メチルペンタノイル]-L-Met-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: C48H70N10O11S
Molecular formula furigana: C48-H70-N10-O11-S
Molecular weight: 995.210
InChI: InChI=1S/C48H70N10O11S/c1-28(2)22-38(46(67)52-33(41(51)62)18-21-70-3)58-26-31-17-20-57(40(31)48(58)69)47(68)36(24-30-14-8-5-9-15-30)55-43(64)34(23-29-12-6-4-7-13-29)54-45(66)37(27-59)56-44(65)35(25-39(60)61)53-42(63)32(50)16-10-11-19-49/h4-9,12-15,28,31-38,40,59H,10-11,16-27,49-50H2,1-3H3,(H2,51,62)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)(H,60,61)/t31-,32+,33+,34+,35+,36+,37+,38+,40-/m1/s1
InChI key: RXPYHERBFPILFA-JMVZBETESA-N
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)N1C[C@H]2CCN([C@H]2C1=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N
Systematic name  (3):
  • N-[(2S)-2-[[(3aβ,6aβ)-1-(L-Lys-L-Asp-L-Ser-L-Phe-L-Phe-)-6-オキソオクタヒドロピロロ[3,4-b]ピロール]-5-イル]-4-メチルペンタノイル]-L-Met-NH2
  • (3S)-3-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(3aR,6aR)-5-[(1S)-1-{[(1S)-1-カルバモイル-3-(メチルスルファニル)プロピル]カルバモイル}-3-メチルブチル]-6-オキソ-オクタヒドロピロロ[3,4-b]ピロール-1-イル]-1-オキソ-3-フェニルプロパン-2-イル]カルバモイル}-2-フェニルエチル]カルバモイル}-2-ヒドロキシエチル]カルバモイル}-3-[(2S)-2,6-ジアミノヘキサンアミド]プロパン酸
  • (3S)-3-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(3aR,6aR)-5-[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]-6-oxo-octahydropyrrolo[3,4-b]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-[(2S)-2,6-diaminohexanamido]propanoic acid
Other name (1):
  • N-[(2S)-2-[[(3aβ,6aβ)-1-(L-Lys-L-Asp-L-Ser-L-Phe-L-Phe-)-6-Oxooctahydropyrrolo[3,4-b]pyrrol]-5-yl]-4-methylpentanoyl]-L-Met-NH2
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