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AZ617

CAT: 0013-GTR19231845-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231845-01Size:100 mg
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Description
AZ617 is a potent TLR4 agonist.
CAS Number
2247439-36-5
Purity
>98%
Smiles
O=C (C ([H]) (C1C ([H]) =C ([H]) C (C ([H]) ([H]) C (=O) O[H]) =C ([H]) C=1[H]) N (C (C1C ([H]) =C (C2C ([H]) =C ([H]) C ([H]) =C ([H]) C=2[H]) N (C2C ([H]) =C ([H]) C ([H]) =C ([H]) C=2[H]) N=1) =O) C1C ([H]) =C ([H]) C2C ([H]) ([H]) C ([H]) ([H]) C ([H]) ([H]) C=2C=1[H]) N ([H]) C1 ([H]) C ([H]) ([H]) C ([H]) ([H]) C ([H]) ([H]) C1 ([H]) [H]
Molecular Formula
C40H38N4O4
Molecular Weight
638.7541
Notes
For research use only.

Chemical Information

2-(4-(2-(Cyclopentylamino)-1-(N-(2,3-dihydro-1H-inden-5-yl)-1,5-diphenyl-1H-pyrazole-3-carboxamido)-2-oxoethyl)phenyl)acetic acid
CAS Number2247439-36-5
PubChem CID155290280
IUPAC Name2-[4-[2-(cyclopentylamino)-1-[2,3-dihydro-1H-inden-5-yl-(1,5-diphenylpyrazole-3-carbonyl)amino]-2-oxoethyl]phenyl]acetic acid
Molecular FormulaC40H38N4O4
Molecular Weight638.8
XLogP7.5
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count48
Formal Charge0
Complexity1090
SMILES
C1CCC(C1)NC(=O)C(C2=CC=C(C=C2)CC(=O)O)N(C3=CC4=C(CCC4)C=C3)C(=O)C5=NN(C(=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C40H38N4O4/c45-37(46)24-27-18-20-30(21-19-27)38(39(47)41-32-14-7-8-15-32)43(34-23-22-28-12-9-13-31(28)25-34)40(48)35-26-36(29-10-3-1-4-11-29)44(42-35)33-16-5-2-6-17-33/h1-6,10-11,16-23,25-26,32,38H,7-9,12-15,24H2,(H,41,47)(H,45,46)
InChIKey
XHFSTLKGPORBNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(2-(Cyclopentylamino)-1-(N-(2,3-dihydro-1H-inden-5-yl)-1,5-diphenyl-1H-pyrazole-3-carboxamido)-2-oxoethyl)phenyl)acetic acid
CAS: 2247439-36-5
CID: 155290280
Formula: C40H38N4O4
MW: 638.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.8
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass638.28930571
Monoisotopic Mass638.28930571
Topological Polar Surface Area105 Ų
Heavy Atom Count48
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T26708-01AZ617

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