(Q82915866)

English

N-[4-{[8-(Butan-2-yl)-7,10-dihydroxy-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),6,9,13,16-pentaen-11-yl]amino}-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanimidic acid

chemical compound

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

679.3944990360001 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₇H₅₃N₅O₇

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based on heuristic

inferred from SMILES

canonical SMILES

CCC(C)C1N=C(O)C(NCC(O)C(Cc2ccc(O)cc2)N=C(O)C(C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCN=C1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCC(C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24?,29-,30-,31+,33-,34-/m0/s1

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InChIKey

WGWWDGLTNADWNS-KKZGTGSDSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID501367894

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(Q82915866)

N-[4-{[8-(Butan-2-yl)-7,10-dihydroxy-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),6,9,13,16-pentaen-11-yl]amino}-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanimidic acid

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