(Q82916993)

English

2'-(2-{2-[1-(Chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indol-3-yl](oxo)acetamido}ethyl)-N-[3-(methanesulfinyl)propyl][2,4'-bi-1,3-thiazole]-4-carboximidic acid

chemical compound

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

645.0941096759999 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₂₈ClN₅O₅S₃

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CS(=O)CCCN=C(O)c1csc(-c2csc(CCNC(=O)C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)n2)n1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CS(=O)CCCNC(=O)c1csc(-c2csc(CCNC(=O)C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)n2)n1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C28H28ClN5O5S3/c1-42(39)10-4-8-30-25(36)19-14-41-27(33-19)20-15-40-23(32-20)7-9-31-26(37)28(38)34-13-16(12-29)24-18-6-3-2-5-17(18)22(35)11-21(24)34/h2-3,5-6,11,14-16,35H,4,7-10,12-13H2,1H3,(H,30,36)(H,31,37)/t16-,42?/m1/s1

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InChIKey

CIRBMLRXAWKDPG-MRIBLNRYSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID601368833

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(Q82916993)

2'-(2-{2-[1-(Chloromethyl)-5-hydroxy-1,2-dihydro-3H-benzo[e]indol-3-yl](oxo)acetamido}ethyl)-N-[3-(methanesulfinyl)propyl][2,4'-bi-1,3-thiazole]-4-carboximidic acid

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