(Q82007372)

English

n|A-[4-(4-aminopiperidin-1-yl)-2-benzyl-4-oxobutanoyl]-n-[(3r,4s)-1-cyclohexyl-3,4-dihydroxy-6-(pyridin-2-yl)hexan-2-yl]-l-histidinamide acetate(1:1)

group of stereoisomers with the chemical formula C₄₁H₅₉N₇O₇

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

761.4475972280002 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₁H₅₉N₇O₇

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based on heuristic

inferred from SMILES

canonical SMILES

CC(=O)O.NC1CCN(C(=O)CC(Cc2ccccc2)C(O)=NC(Cc2cnc[nH]2)C(O)=NC(CC2CCCCC2)C(O)C(O)CCc2ccccn2)CC1

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(=O)O.NC1CCN(C(=O)CC(Cc2ccccc2)C(O)=N[C@@H](Cc2cnc[nH]2)C(O)=NC(CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C39H55N7O5.C2H4O2/c40-30-16-19-46(20-17-30)36(48)23-29(21-27-9-3-1-4-10-27)38(50)45-34(24-32-25-41-26-43-32)39(51)44-33(22-28-11-5-2-6-12-28)37(49)35(47)15-14-31-13-7-8-18-42-31;1-2(3)4/h1,3-4,7-10,13,18,25-26,28-30,33-35,37,47,49H,2,5-6,11-12,14-17,19-24,40H2,(H,41,43)(H,44,51)(H,45,50);1H3,(H,3,4)/t29?,33?,34-,35-,37+;/m0./s1

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InChIKey

UOEDBDDWFLNBMX-UFBZHCLNSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID30227960

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(Q82007372)

n|A-[4-(4-aminopiperidin-1-yl)-2-benzyl-4-oxobutanoyl]-n-[(3r,4s)-1-cyclohexyl-3,4-dihydroxy-6-(pyridin-2-yl)hexan-2-yl]-l-histidinamide acetate(1:1)

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