(Q82535664)

English

Methyl [(5S,10R,11S,14S)-11-benzyl-5-tert-butyl-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-8-{[4-(pyridin-2-yl)phenyl]methyl}-2-oxa-4,7,8,12-tetraazahexadecan-14-yl]carbamate (non-preferred name)

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

Deuterated Atazanivir-D3-3

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based on heuristic

inferred from InChIKey

mass

704.3897480040001 dalton

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based on heuristic

inferred from isomeric SMILES

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C₃₈H₅₂N₆O₇

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canonical SMILES

COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC

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catalog

CAS COVID-19 Anti-Viral Candidate Compounds

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Identifiers

InChI

InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30+,31+,32+/m0/s1

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InChIKey

AXRYRYVKAWYZBR-SYEZAVJTSA-N

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matched by identifier from

InChIKey

AXRYRYVKAWYZBR-SYEZAVJTSA-N

1 reference

1 reference

matched by identifier from

InChIKey

AXRYRYVKAWYZBR-SYEZAVJTSA-N

DSSTOX compound identifier

DTXCID90579891

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UNII

5EQX656EUV

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matched by identifier from

InChIKey

AXRYRYVKAWYZBR-SYEZAVJTSA-N

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