Chem
J-GLOBAL ID：200907002507652100
Nikkaji number：J515.484G
N-[(2S)-2-[[(3aβ,6aβ)-1-(L-Lys-L-Asp-L-Ser-L-Phe-L-Val-)-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-Val-)-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 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
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
Molecular formula： C44H70N10O11S
Molecular formula furigana： C44-H70-N10-O11-S
Molecular weight： 947.160
InChI：
InChI=1S/C44H70N10O11S/c1-24(2)19-33(42(63)48-29(37(47)58)15-18-66-5)54-22-27-14-17-53(36(27)44(54)65)43(64)35(25(3)4)52-40(61)30(20-26-11-7-6-8-12-26)50-41(62)32(23-55)51-39(60)31(21-34(56)57)49-38(59)28(46)13-9-10-16-45/h6-8,11-12,24-25,27-33,35-36,55H,9-10,13-23,45-46H2,1-5H3,(H2,47,58)(H,48,63)(H,49,59)(H,50,62)(H,51,60)(H,52,61)(H,56,57)/t27-,28+,29+,30+,31+,32+,33+,35+,36-/m1/s1
InChI key：
VBHQHDIZNTVKGN-LICINDLWSA-N
SMILES：
CSCC[C@H](NC(=O)[C@H](CC(C)C)N1C[C@H]2CCN([C@H]2C1=O)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N
Systematic name (3)：
- N-[(2S)-2-[[(3aβ,6aβ)-1-(L-Lys-L-Asp-L-Ser-L-Phe-L-Val-)-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]-3-メチル-1-オキソブタン-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]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-[(2S)-2,6-diaminohexanamido]propanoic acid
- N-[(2S)-2-[[(3aβ,6aβ)-1-(L-Lys-L-Asp-L-Ser-L-Phe-L-Val-)-6-Oxooctahydropyrrolo[3,4-b]pyrrol]-5-yl]-4-methylpentanoyl]-L-Met-NH2
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