(Q104196420)

English

2-[[3-Benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

group of stereoisomers with the chemical formula C₄₂H₆₂N₁₀O₉

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instance of

group of stereoisomers

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subclass of

biogenic cyclopeptide

1 reference

inferred from

biogenic cyclopeptide

mass

850.470123564 dalton

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₂H₆₂N₁₀O₉

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canonical SMILES

CCC(C)C1NC(=O)C(NC(=O)NC(CCCNC(=N)N)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O

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Identifiers

InChI

InChI=1S/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)

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InChIKey

RAUPUVQHUFXDQT-UHFFFAOYSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

RAUPUVQHUFXDQT-UHFFFAOYSA-N

1 reference

(Q104196420)

2-[[3-Benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

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