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STING agonist-4 50mg

CAT: 0628-A19074-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19074-50Size:50 mg
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CAS Number
2138300-40-8

Chemical Information

STING agonist 2
CAS Number2138300-40-8
PubChem CID132000066
IUPAC Name1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
Molecular FormulaC34H38N12O4
Molecular Weight678.7
XLogP2
Topological Polar Surface Area216
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count50
Formal Charge0
Complexity1150
SMILES
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2CCCCN4C5=C(C=C(C=C5)C(=O)N)N=C4NC(=O)C6=CC(=NN6CC)C)C=CC(=C3)C(=O)N
InChI
InChI=1S/C34H38N12O4/c1-5-45-27(15-19(3)41-45)31(49)39-33-37-23-17-21(29(35)47)9-11-25(23)43(33)13-7-8-14-44-26-12-10-22(30(36)48)18-24(26)38-34(44)40-32(50)28-16-20(4)42-46(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H2,35,47)(H2,36,48)(H,37,39,49)(H,38,40,50)
InChIKey
ICZSAXDKFXTSGL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of STING agonist 2
CAS: 2138300-40-8
CID: 132000066
Formula: C34H38N12O4
MW: 678.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.7
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass678.31389774
Monoisotopic Mass678.31389774
Topological Polar Surface Area216 Ų
Heavy Atom Count50
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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