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PDZ1i

CAT: 0013-GTR19184820-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184820-02Size:50 mg
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Description
PDZ1i
CAS Number
2083618-79-3
Field of Research
Cardiovascular Research, Protein Biochemistry, Signal Transduction
Smiles
O=C1N2C (NC3=C1CCC3) =NC (C (NC4=C (C) C=C (NC (CCC=5OC (=NN5) C6=CC=CC=C6) =O) C (C) =C4) =O) =N2
Molecular Formula
C28H26N8O4
Molecular Weight
538.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(2,5-Dimethyl-4-(3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamido)phenyl)-8-oxo-5,6,7,8-tetrahydro-1H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CAS Number2083618-79-3
PubChem CID134517006
IUPAC NameN-[2,5-dimethyl-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]phenyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxamide
Molecular FormulaC28H26N8O4
Molecular Weight538.6
XLogP2.4
Topological Polar Surface Area154
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity1130
SMILES
CC1=CC(=C(C=C1NC(=O)C2=NC3=NC4=C(CCC4)C(=O)N3N2)C)NC(=O)CCC5=NN=C(O5)C6=CC=CC=C6
InChI
InChI=1S/C28H26N8O4/c1-15-14-21(30-25(38)24-32-28-31-19-10-6-9-18(19)27(39)36(28)35-24)16(2)13-20(15)29-22(37)11-12-23-33-34-26(40-23)17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,29,37)(H,30,38)(H,31,32,35)
InChIKey
DWWDFNUIUZQWOP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2,5-Dimethyl-4-(3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamido)phenyl)-8-oxo-5,6,7,8-tetrahydro-1H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CAS: 2083618-79-3
CID: 134517006
Formula: C28H26N8O4
MW: 538.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.6
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass538.20770134
Monoisotopic Mass538.20770134
Topological Polar Surface Area154 Ų
Heavy Atom Count40
Formal Charge0
Complexity1130
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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