(Q82912384)

English

N-tert-Butyl-2-[2-hydroxy-3-({1-hydroxy-2-[(methanesulfonyl)amino]-3-(naphthalene-2-sulfinyl)propylidene}amino)-4-phenylbutyl]decahydroisoquinoline-3-carboximidic acid

group of stereoisomers with the chemical formula C₃₈H₅₂N₄O₆S₂

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

724.332827384 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₈H₅₂N₄O₆S₂

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based on heuristic

inferred from SMILES

canonical SMILES

CC(C)(C)N=C(O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)N=C(O)C(CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/m0/s1

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InChIKey

HSGWMHCBWWNMPP-SRYSGFPJSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID501364802

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(Q82912384)

N-tert-Butyl-2-[2-hydroxy-3-({1-hydroxy-2-[(methanesulfonyl)amino]-3-(naphthalene-2-sulfinyl)propylidene}amino)-4-phenylbutyl]decahydroisoquinoline-3-carboximidic acid

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Identifiers

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