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CID 51843119

PubChem CID
51843119
Structure
CID 51843119_small.png
Molecular Formula
Status
Non-live
Molecular Weight
416.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51843119.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-1-(tert-butylamino)-3-ethyl-1-oxopentan-2-yl]-4-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide

2.1.2 InChI

InChI=1S/C24H33FN2O3/c1-7-17(8-2)21(22(28)26-24(4,5)6)27(15-20-14-9-16(3)30-20)23(29)18-10-12-19(25)13-11-18/h9-14,17,21H,7-8,15H2,1-6H3,(H,26,28)/t21-/m0/s1

2.1.3 InChIKey

FXNHQWKGDOCKJW-NRFANRHFSA-N

2.1.4 SMILES

CCC(CC)[C@@H](C(=O)NC(C)(C)C)N(CC1=CC=C(O1)C)C(=O)C2=CC=C(C=C2)F

2.2 Molecular Formula

C24H33FN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
416.5 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
416.24752108 g/mol
Property Name
Monoisotopic Mass
Property Value
416.24752108 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
565
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS