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CID 51842976

PubChem CID
51842976
Structure
CID 51842976_small.png
Molecular Formula
Status
Non-live
Molecular Weight
484.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51842976.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1S)-1-cyclohexyl-2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-4-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide

2.1.2 InChI

InChI=1S/C29H41FN2O3/c1-20-12-17-24(35-20)18-32(27(34)22-13-15-23(30)16-14-22)25(21-10-8-7-9-11-21)26(33)31-29(5,6)19-28(2,3)4/h12-17,21,25H,7-11,18-19H2,1-6H3,(H,31,33)/t25-/m0/s1

2.1.3 InChIKey

ZIECAASBXZZCAO-VWLOTQADSA-N

2.1.4 SMILES

CC1=CC=C(O1)CN([C@@H](C2CCCCC2)C(=O)NC(C)(C)CC(C)(C)C)C(=O)C3=CC=C(C=C3)F

2.2 Molecular Formula

C29H41FN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
484.6 g/mol
Property Name
XLogP3-AA
Property Value
6.9
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
484.31012134 g/mol
Property Name
Monoisotopic Mass
Property Value
484.31012134 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
705
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