(Q76614263)

English

2-[[4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

702.3127435719999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₄₃H₄₆N₂O₅S

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canonical SMILES

Cc1cc(C)c(-c2ccc(NC(=O)C(Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=C(C=C3)C(=O)NCCS(=O)(=O)O)C4=CC=C(C=C4)C5=CC=C(C=C5)C(C)(C)C)C

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Identifiers

InChI

InChI=1S/C43H46N2O5S/c1-28-25-29(2)40(30(3)26-28)35-17-21-38(22-18-35)45-42(47)39(27-31-7-9-36(10-8-31)41(46)44-23-24-51(48,49)50)34-13-11-32(12-14-34)33-15-19-37(20-16-33)43(4,5)6/h7-22,25-26,39H,23-24,27H2,1-6H3,(H,44,46)(H,45,47)(H,48,49,50)/t39-/m1/s1

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InChIKey

HKJMCBYPVCGZFB-LDLOPFEMSA-N

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PubChem CID

44625560

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matched by identifier from

InChIKey

HKJMCBYPVCGZFB-LDLOPFEMSA-N

1 reference

1 reference

matched by identifier from

InChIKey

HKJMCBYPVCGZFB-LDLOPFEMSA-N

UNII

6IJ842I0Z2

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matched by identifier from

InChIKey

HKJMCBYPVCGZFB-LDLOPFEMSA-N

Probes And Drugs ID

PD101944

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(Q76614263)

2-[[4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoyl]amino]ethanesulfonic acid

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