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TD-0212 100mg

CAT: 0628-A13715-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A13715-100Size:100 mg
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CAS Number
1073549-10-6

Chemical Information

4'-{2-Ethoxy-4-ethyl-5-[((S)-2-mercapto-4-methylpentanoylamino)methyl]imidazol-1-ylmethyl}-3'-fluorobiphenyl-2-carboxylic Acid
CAS Number1073549-10-6
PubChem CID45102601
IUPAC Name2-[4-[[2-ethoxy-4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
Molecular FormulaC28H34FN3O4S
Molecular Weight527.7
XLogP5.6
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity744
SMILES
CCC1=C(N(C(=N1)OCC)CC2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)F)CNC(=O)[C@H](CC(C)C)S
InChI
InChI=1S/C28H34FN3O4S/c1-5-23-24(15-30-26(33)25(37)13-17(3)4)32(28(31-23)36-6-2)16-19-12-11-18(14-22(19)29)20-9-7-8-10-21(20)27(34)35/h7-12,14,17,25,37H,5-6,13,15-16H2,1-4H3,(H,30,33)(H,34,35)/t25-/m0/s1
InChIKey
BSJZYWSFNCKCDR-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of 4'-{2-Ethoxy-4-ethyl-5-[((S)-2-mercapto-4-methylpentanoylamino)methyl]imidazol-1-ylmethyl}-3'-fluorobiphenyl-2-carboxylic Acid
CAS: 1073549-10-6
CID: 45102601
Formula: C28H34FN3O4S
MW: 527.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.7
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass527.22540591
Monoisotopic Mass527.22540591
Topological Polar Surface Area94.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity744
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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