(Q83036417)

English

(2R,3R,4S)-N-(2-((4-Methoxyphenyl)methylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

chemical compound

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mass

765.4101490999999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₄₄H₅₅N₅O₇

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canonical SMILES

COc1ccc(CNC(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)C(O)C(Cc2ccccc2)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC

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Identifiers

InChI

InChI=1S/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38-,39+,40+/m0/s1

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InChIKey

PTUDGEXQSRHGJV-PLXHNDKISA-N

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matched by identifier from

InChIKey

PTUDGEXQSRHGJV-PLXHNDKISA-N

DSSTOX compound identifier

DTXCID8089587

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(Q83036417)

(2R,3R,4S)-N-(2-((4-Methoxyphenyl)methylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide

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