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CID 51777876

PubChem CID
51777876
Structure
CID 51777876_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51777876.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methylamino]-2-(2-methylphenyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide

2.1.2 InChI

InChI=1S/C27H36N2O4/c1-18-10-8-9-11-20(18)24(25(31)28-27(5,6)16-26(2,3)4)29(7)23(30)15-19-12-13-21-22(14-19)33-17-32-21/h8-14,24H,15-17H2,1-7H3,(H,28,31)/t24-/m0/s1

2.1.3 InChIKey

LXUIEJXWNKFKII-DEOSSOPVSA-N

2.1.4 SMILES

CC1=CC=CC=C1[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)CC2=CC3=C(C=C2)OCO3

2.2 Molecular Formula

C27H36N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.6 g/mol
Property Name
XLogP3-AA
Property Value
5.2
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
8
Property Name
Exact Mass
Property Value
452.26750763 g/mol
Property Name
Monoisotopic Mass
Property Value
452.26750763 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
686
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