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CID 51780447

PubChem CID
51780447
Structure
CID 51780447_small.png
Molecular Formula
Status
Non-live
Molecular Weight
409.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51780447.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[[(1R)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide

2.1.2 InChI

InChI=1S/C24H31N3O3/c1-16-12-13-19(17(2)14-16)21(23(30)26-24(3,4)5)27(6)20(28)15-25-22(29)18-10-8-7-9-11-18/h7-14,21H,15H2,1-6H3,(H,25,29)(H,26,30)/t21-/m1/s1

2.1.3 InChIKey

IAZDWORSAVUZHX-OAQYLSRUSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)[C@H](C(=O)NC(C)(C)C)N(C)C(=O)CNC(=O)C2=CC=CC=C2)C

2.2 Molecular Formula

C24H31N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
409.23654186 g/mol
Property Name
Monoisotopic Mass
Property Value
409.23654186 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
607
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