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CID 51829375

PubChem CID
51829375
Structure
CID 51829375_small.png
Molecular Formula
Status
Non-live
Molecular Weight
432.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51829375.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-tert-butyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenanthren-9-ylethyl]butanamide

2.1.2 InChI

InChI=1S/C28H36N2O2/c1-8-13-24(31)30(28(5,6)7)25(26(32)29-27(2,3)4)23-18-19-14-9-10-15-20(19)21-16-11-12-17-22(21)23/h9-12,14-18,25H,8,13H2,1-7H3,(H,29,32)/t25-/m0/s1

2.1.3 InChIKey

FWJXWEGERPUBOZ-VWLOTQADSA-N

2.1.4 SMILES

CCCC(=O)N([C@@H](C1=CC2=CC=CC=C2C3=CC=CC=C31)C(=O)NC(C)(C)C)C(C)(C)C

2.2 Molecular Formula

C28H36N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
432.6 g/mol
Property Name
XLogP3-AA
Property Value
6.1
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
7
Property Name
Exact Mass
Property Value
432.277678395 g/mol
Property Name
Monoisotopic Mass
Property Value
432.277678395 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
659
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