NY2267

CAT: 0127-BUP03196-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03196-02Size:10 mg

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CAS Number

886053-73-2

Synonyms

Acetic acid, 2-[[6-[2- (cyclohexylamino) -1-[[ (4-methoxyphenyl) methyl] (2-pyridinylcarbonyl) amino]-2-oxoethyl]-2-naphthalenyl]oxy]-, 1,1-dimethylethyl ester

Purity

=98%

Smiles

COc1ccc(CN(C(C(=O)NC2CCCCC2)c2ccc3cc(OCC(=O)OC(C)(C)C)ccc3c2)C(=O)c2ccccn2)cc1

Chemical Information

tert-Butyl 2-((6-(2-(cyclohexylamino)-1-(N-(4-methoxybenzyl)picolinamido)-2-oxoethyl)naphthalen-2-yl)oxy)acetate

CAS Number	886053-73-2
PubChem CID	12000419
IUPAC Name	tert-butyl 2-[6-[2-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl-(pyridine-2-carbonyl)amino]-2-oxoethyl]naphthalen-2-yl]oxyacetate
Molecular Formula	C38H43N3O6
Molecular Weight	637.8
XLogP	7.1
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	13
Heavy Atom Count	47
Formal Charge	0
Complexity	1020

SMILES

CC(C)(C)OC(=O)COC1=CC2=C(C=C1)C=C(C=C2)C(C(=O)NC3CCCCC3)N(CC4=CC=C(C=C4)OC)C(=O)C5=CC=CC=N5

InChI

InChI=1S/C38H43N3O6/c1-38(2,3)47-34(42)25-46-32-20-17-27-22-29(16-15-28(27)23-32)35(36(43)40-30-10-6-5-7-11-30)41(37(44)33-12-8-9-21-39-33)24-26-13-18-31(45-4)19-14-26/h8-9,12-23,30,35H,5-7,10-11,24-25H2,1-4H3,(H,40,43)

InChIKey

RVGDACCXDZIPOB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 886053-73-2

CID: 12000419

Formula: C38H43N3O6

MW: 637.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	637.8
XLogP3	7.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	13
Exact Mass	637.31518610
Monoisotopic Mass	637.31518610
Topological Polar Surface Area	107 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
GTR19166858-01	NY2267

NY2267

Chemical Information

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