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CB 3988

CAT: 0931-T30764Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T30764Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112888-26-3
Target
Others
Related Pathways
Others
Bioactivity
CB 3988 is a bio-active chemical.
Smiles
N(CC=1C=C2C(=CC1)NC(C)=NC2=O)(CC#C)C3=CC(C(F)(F)F)=C(C(N[C@@H](CCC(O)=O)C(O)=O)=O)C=C3
Molecular Formula
C26H23F3N4O6
Molecular Weight
544.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CB 3988

structure given in first source

CAS Number112888-26-3
PubChem CID135625341
IUPAC Name(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
Molecular FormulaC26H23F3N4O6
Molecular Weight544.5
XLogP2.1
Topological Polar Surface Area148
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity1040
SMILES
CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC(=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(F)(F)F)C(=O)N1
InChI
InChI=1S/C26H23F3N4O6/c1-3-10-33(13-15-4-7-20-18(11-15)24(37)31-14(2)30-20)16-5-6-17(19(12-16)26(27,28)29)23(36)32-21(25(38)39)8-9-22(34)35/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,32,36)(H,34,35)(H,38,39)(H,30,31,37)/t21-/m0/s1
InChIKey
QVJDQRGWHLSUHB-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of CB 3988
CAS: 112888-26-3
CID: 135625341
Formula: C26H23F3N4O6
MW: 544.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.5
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass544.15696895
Monoisotopic Mass544.15696895
Topological Polar Surface Area148 Ų
Heavy Atom Count39
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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