Macropa-NH2 diester

CAT: 0804-HY-135793-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-135793-01Size:5 mg

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CAS Number

2146091-22-5

UNSPSC Description

Macropa-NH2 diester is a compound can be used for imaging during the investigation of cancer. Macropa-NH2 diester is compound 210 extracted from patent WO2018187631[1].

Target Antigen

Others

Type

Reference compound

Related Pathways

Others

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/macropa-nh2-diester.html

Smiles

O=C(OCC)C1=NC(CN2CCOCCOCCN(CC3=NC(C(OC)=O)=CC=C3)CCOCCOCC2)=CC(N)=C1

Molecular Weight

589.68

References & Citations

[1]John W. Babich, et al. Trifunctional constructs with tunable pharmacokinetics useful in imaging and anti-tumor therapies. Patent WO2018187631

Shipping Conditions

Room Temperature

Chemical Information

Macropa-NH2 diester

CAS Number	2146091-22-5
PubChem CID	135349080
IUPAC Name	ethyl 4-amino-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
Molecular Formula	C29H43N5O8
Molecular Weight	589.7
XLogP	0.5
Topological Polar Surface Area	148
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Heavy Atom Count	42
Formal Charge	0
Complexity	746

SMILES

CCOC(=O)C1=CC(=CC(=N1)CN2CCOCCOCCN(CCOCCOCC2)CC3=NC(=CC=C3)C(=O)OC)N

InChI

InChI=1S/C29H43N5O8/c1-3-42-29(36)27-20-23(30)19-25(32-27)22-34-9-13-40-17-15-38-11-7-33(8-12-39-16-18-41-14-10-34)21-24-5-4-6-26(31-24)28(35)37-2/h4-6,19-20H,3,7-18,21-22H2,1-2H3,(H2,30,32)

InChIKey

NXIKTSBSIRKUDI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2146091-22-5

CID: 135349080

Formula: C29H43N5O8

MW: 589.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	589.7
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	589.31116335
Monoisotopic Mass	589.31116335
Topological Polar Surface Area	148 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	746
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-179678	Macropa-PEG4-TPF
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Macropa-NH2 diester

Chemical Information

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