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CID 51828885

PubChem CID
51828885
Structure
CID 51828885_small.png
Molecular Formula
Status
Non-live
Molecular Weight
416.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51828885.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-tert-butyl-N-[(2S)-3-ethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)pentan-2-yl]benzamide

2.1.2 InChI

InChI=1S/C26H44N2O2/c1-11-19(12-2)21(22(29)27-26(9,10)18-24(3,4)5)28(25(6,7)8)23(30)20-16-14-13-15-17-20/h13-17,19,21H,11-12,18H2,1-10H3,(H,27,29)/t21-/m0/s1

2.1.3 InChIKey

QAGXMZLKHIGKRW-NRFANRHFSA-N

2.1.4 SMILES

CCC(CC)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)C1=CC=CC=C1)C(C)(C)C

2.2 Molecular Formula

C26H44N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
416.6 g/mol
Property Name
XLogP3-AA
Property Value
6.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
416.34027865 g/mol
Property Name
Monoisotopic Mass
Property Value
416.34027865 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
559
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